Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5304. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Nov-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\new_boatTS.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.06909 -1.67316 -2.42632 C 0.02249 -0.98436 -2.16903 C 0.1279 0.51937 -2.23619 C 0.39211 0.85838 -0.74411 C 0.38013 -0.5278 -0.14816 C -0.51416 -0.96843 0.71108 H -1.0949 -2.74352 -2.35017 H 0.91983 -1.49924 -1.86995 H 1.16524 -1.18387 -0.48423 H -1.3117 -0.34359 1.06938 H -0.48557 -1.97036 1.09507 H -1.98314 -1.1949 -2.72739 H -0.77869 0.98562 -2.6069 H 0.95007 0.85164 -2.86235 H -0.37507 1.50176 -0.32672 H 1.34707 1.35937 -0.61956 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.04485 -1.18495 -0.58524 C -0.37522 -1.67873 -0.7133 C -1.32468 -1.47418 0.1749 C -1.18706 0.6509 -2.3236 C -0.28651 -0.3089 -2.32384 C 1.10994 -0.17982 -1.76699 H 1.77462 -1.97903 -0.70899 H -0.59809 -2.22053 -1.61693 H -0.53685 -1.2749 -2.72872 H 1.33571 0.82777 -1.43455 H 1.87234 -0.46995 -2.48323 H 1.23636 -0.70646 0.36927 H -1.1405 -0.93839 1.08806 H -2.3247 -1.83582 0.02891 H -0.97434 1.62742 -1.9286 H -2.17326 0.50276 -2.7206 Iteration 1 RMS(Cart)= 0.07395518 RMS(Int)= 0.62810150 Iteration 2 RMS(Cart)= 0.04882406 RMS(Int)= 0.62481913 Iteration 3 RMS(Cart)= 0.04678397 RMS(Int)= 0.62455719 Iteration 4 RMS(Cart)= 0.04201210 RMS(Int)= 0.62725893 Iteration 5 RMS(Cart)= 0.03762234 RMS(Int)= 0.63221183 Iteration 6 RMS(Cart)= 0.03403296 RMS(Int)= 0.63841416 Iteration 7 RMS(Cart)= 0.03227388 RMS(Int)= 0.64318536 Iteration 8 RMS(Cart)= 0.00519698 RMS(Int)= 0.64553599 Iteration 9 RMS(Cart)= 0.00149354 RMS(Int)= 0.64642333 Iteration 10 RMS(Cart)= 0.00054920 RMS(Int)= 0.64675244 Iteration 11 RMS(Cart)= 0.00021015 RMS(Int)= 0.64687444 Iteration 12 RMS(Cart)= 0.00008217 RMS(Int)= 0.64691978 Iteration 13 RMS(Cart)= 0.00003320 RMS(Int)= 0.64693670 Iteration 14 RMS(Cart)= 0.00001396 RMS(Int)= 0.64694305 Iteration 15 RMS(Cart)= 0.00000612 RMS(Int)= 0.64694545 Iteration 16 RMS(Cart)= 0.00000279 RMS(Int)= 0.64694636 Iteration 17 RMS(Cart)= 0.00000130 RMS(Int)= 0.64694671 Iteration 18 RMS(Cart)= 0.00000062 RMS(Int)= 0.64694685 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.64694691 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.64694693 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.64694694 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.64694694 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.64694694 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64694694 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64694694 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64694694 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64694694 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4871 2.6644 0.1822 0.1773 0.9735 2 6.1664 4.5833 -1.6160 -1.5831 0.9796 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0404 0.0096 0.0096 5 2.8514 2.6733 -0.1822 -0.1782 0.9781 6 2.0351 2.0351 0.0000 0.0000 7 2.9343 4.5361 1.6347 1.6018 0.9799 8 2.0499 2.0404 -0.0096 -0.0096 9 2.0514 2.0399 -0.0115 -0.0115 1.0000 10 2.8514 2.6739 -0.1822 -0.1775 0.9747 11 2.0499 2.0404 -0.0096 -0.0096 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.6649 0.1822 0.1778 0.9759 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0404 0.0096 0.0096 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 1.1129 1.4295 0.3228 0.3166 0.9806 18 2.1270 2.1084 -0.0812 -0.0186 0.2292 19 2.1262 2.0909 -0.0800 -0.0354 0.4418 20 1.7226 1.7311 0.1075 0.0085 0.0792 21 1.8943 1.9199 0.0314 0.0256 0.8162 22 2.0300 2.0092 -0.0750 -0.0208 0.2769 23 2.1783 2.1785 0.0000 0.0002 24 2.0888 2.0531 -0.0364 -0.0357 0.9810 25 2.0160 2.0516 0.0364 0.0356 0.9781 26 1.7586 1.4417 -0.3235 -0.3169 0.9797 27 1.9662 2.0755 0.0800 0.1093 1.3666 28 1.9645 2.0931 0.0812 0.1286 1.5825 29 1.9571 1.9129 -0.0320 -0.0441 1.3805 30 1.9375 1.9132 -0.1062 -0.0244 0.2295 31 1.8800 1.9461 0.0750 0.0661 0.8813 32 1.7493 1.4379 -0.3189 -0.3114 0.9767 33 1.9594 1.9140 -0.0331 -0.0454 1.3691 34 1.9398 1.9142 -0.1074 -0.0256 0.2388 35 1.9685 2.0762 0.0789 0.1077 1.3654 36 1.9667 2.0935 0.0801 0.1268 1.5819 37 1.8800 1.9460 0.0750 0.0660 0.8806 38 2.1783 2.1787 0.0000 0.0005 39 2.0160 2.0515 0.0364 0.0355 0.9749 40 2.0888 2.0529 -0.0364 -0.0359 0.9852 41 1.1154 1.4313 0.3216 0.3159 0.9824 42 1.8965 1.9210 0.0303 0.0246 0.8108 43 1.7182 1.7287 0.1097 0.0104 0.0951 44 2.1262 2.0903 -0.0800 -0.0359 0.4488 45 2.1270 2.1087 -0.0812 -0.0183 0.2253 46 2.0300 2.0093 -0.0750 -0.0207 0.2758 47 -1.6633 -1.8316 -0.1690 -0.1684 0.9959 48 1.4595 1.2980 -0.1687 -0.1614 0.9569 49 -3.1260 2.7777 2.6715 5.9037 2.2099 50 -0.0033 -0.3759 -0.4697 -0.3726 0.7932 51 0.0191 0.0614 0.0340 0.0424 1.2453 52 -3.1414 -3.0921 0.0344 0.0493 1.4338 53 0.0018 0.0007 -0.0009 -0.0011 54 2.0442 2.0750 0.0254 0.0308 1.2108 55 -2.1177 -2.0954 0.0167 0.0223 1.3382 56 2.1195 2.0962 -0.0176 -0.0233 1.3260 57 -2.1213 -2.1128 0.0087 0.0085 58 0.0000 0.0001 0.0000 0.0001 59 -2.0411 -2.0734 -0.0270 -0.0323 1.1985 60 0.0013 0.0008 -0.0006 -0.0005 61 2.1226 2.1136 -0.0094 -0.0089 62 2.0013 1.8374 -0.1702 -0.1639 0.9634 63 -0.0871 -0.0536 0.0340 0.0335 0.9847 64 -2.2170 -2.5536 2.6715 -0.3366 -0.1260 65 -1.1221 -1.2922 -0.1698 -0.1702 1.0021 66 3.0726 3.0999 0.0344 0.0273 0.7936 67 0.9428 0.5999 -0.4697 -0.3428 0.7299 68 0.0000 0.0001 0.0000 0.0001 69 -2.0934 -2.0610 0.0251 0.0324 1.2900 70 2.0828 2.0796 0.0169 -0.0032 -0.1882 71 2.0950 2.0618 -0.0259 -0.0333 1.2837 72 0.0016 0.0006 -0.0008 -0.0010 73 -2.1053 -2.1419 -0.0090 -0.0365 74 -2.0844 -2.0802 -0.0162 0.0042 -0.2579 75 2.1054 2.1419 0.0089 0.0364 76 -0.0016 -0.0007 0.0008 0.0009 77 -2.0013 -1.8377 0.1702 0.1637 0.9617 78 1.1221 1.2923 0.1698 0.1702 1.0022 79 0.0855 0.0526 -0.0332 -0.0329 0.9904 80 -3.0743 -3.1007 -0.0335 -0.0263 0.7852 81 2.2187 2.5543 -2.6724 0.3355 -0.1256 82 -0.9411 -0.5990 0.4689 0.3421 0.7296 83 1.6673 1.8340 0.1670 0.1667 0.9982 84 -0.0191 -0.0613 -0.0340 -0.0422 1.2406 85 3.1260 -2.7771 -2.6715 -5.9031 2.2096 86 -1.4554 -1.2959 0.1667 0.1595 0.9569 87 3.1414 3.0920 -0.0344 -0.0495 1.4382 88 0.0033 0.3762 0.4697 0.3728 0.7938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.4254 3.2631 1.5528 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.4146 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.4004 1.5528 3.2829 estimate D2E/DX2 ! ! R8 R(3,13) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R9 R(3,14) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R10 R(4,5) 1.415 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.4102 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 81.9035 63.7662 100.76 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.8008 121.8675 112.5577 estimate D2E/DX2 ! ! A3 A(2,1,12) 119.7972 121.8227 112.6541 estimate D2E/DX2 ! ! A4 A(6,1,7) 99.1868 98.699 111.0129 estimate D2E/DX2 ! ! A5 A(6,1,12) 110.0038 108.536 112.1327 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.1195 116.3095 107.715 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.8165 124.8058 124.8058 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.6328 119.6797 115.5065 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.5473 115.5065 119.6797 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.6012 100.76 63.6892 estimate D2E/DX2 ! ! A11 A(2,3,13) 118.919 112.6541 121.8227 estimate D2E/DX2 ! ! A12 A(2,3,14) 119.924 112.5577 121.8675 estimate D2E/DX2 ! ! A13 A(4,3,13) 109.6033 112.1327 108.4681 estimate D2E/DX2 ! ! A14 A(4,3,14) 109.6155 111.0129 98.8378 estimate D2E/DX2 ! ! A15 A(13,3,14) 111.5021 107.715 116.3095 estimate D2E/DX2 ! ! A16 A(3,4,5) 82.3855 100.23 63.6892 estimate D2E/DX2 ! ! A17 A(3,4,15) 109.6659 112.2651 108.4681 estimate D2E/DX2 ! ! A18 A(3,4,16) 109.6739 111.1429 98.8378 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.9552 112.785 121.8227 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.9474 112.6832 121.8675 estimate D2E/DX2 ! ! A21 A(15,4,16) 111.4994 107.715 116.3095 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.8321 124.8058 124.8058 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.5408 115.5065 119.6797 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.6239 119.6797 115.5065 estimate D2E/DX2 ! ! A25 A(1,6,5) 82.0088 63.9064 100.76 estimate D2E/DX2 ! ! A26 A(1,6,10) 110.0672 108.659 112.1327 estimate D2E/DX2 ! ! A27 A(1,6,11) 99.0444 98.4471 111.0129 estimate D2E/DX2 ! ! A28 A(5,6,10) 119.7652 121.8227 112.6541 estimate D2E/DX2 ! ! A29 A(5,6,11) 120.8187 121.8675 112.5577 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.1243 116.3095 107.715 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -104.9431 -95.2973 -114.6688 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 74.3717 83.6209 64.2899 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 159.1486 -179.1081 127.0256 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -21.5366 -0.1899 -54.0157 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 3.5208 1.0921 4.9925 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -177.1644 -179.9897 -176.0488 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0425 0.103 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 118.887 117.1245 120.0357 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -120.0577 -121.3359 -119.4256 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 120.1036 121.4373 119.4256 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -121.0519 -121.5411 -120.5387 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0034 -0.0016 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -118.798 -116.9474 -120.0357 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0465 0.0741 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 121.1018 121.6136 120.5387 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 105.2753 114.6688 95.1684 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -3.0721 -4.9925 -1.0921 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -146.3123 -127.0256 179.1081 estimate D2E/DX2 ! ! D19 D(8,2,3,4) -74.04 -64.2899 -83.7498 estimate D2E/DX2 ! ! D20 D(8,2,3,13) 177.6125 176.0488 179.9897 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 34.3723 54.0157 0.1899 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0058 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -118.0875 -119.942 -117.0669 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 119.1541 119.3366 121.2764 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.1302 120.0357 117.0669 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 0.0369 0.0937 0.0 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -122.7215 -120.6277 -121.6567 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -119.187 -119.4256 -121.2764 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 122.7196 120.6323 121.6567 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -0.0388 -0.089 0.0 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -105.2922 -114.6688 -95.1684 estimate D2E/DX2 ! ! D32 D(3,4,5,9) 74.0409 64.2899 83.7498 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 3.0123 4.896 1.0921 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -177.6546 -176.1453 -179.9897 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 146.3483 127.1229 -179.1081 estimate D2E/DX2 ! ! D36 D(16,4,5,9) -34.3187 -53.9184 -0.1899 estimate D2E/DX2 ! ! D37 D(4,5,6,1) 105.0824 95.5309 114.6688 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -3.5116 -1.0921 -4.9925 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -159.1155 179.1081 -127.0256 estimate D2E/DX2 ! ! D40 D(9,5,6,1) -74.2501 -83.3873 -64.2899 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 177.1559 179.9897 176.0488 estimate D2E/DX2 ! ! D42 D(9,5,6,11) 21.552 0.1899 54.0157 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.110282 -1.638512 -1.990868 2 6 0 0.070223 -0.886755 -2.161941 3 6 0 0.119974 0.437057 -2.658159 4 6 0 0.527798 0.956457 -0.350394 5 6 0 0.415403 -0.446999 -0.209679 6 6 0 -0.697937 -1.114694 0.341072 7 1 0 -1.076124 -2.715948 -1.934131 8 1 0 1.002024 -1.350116 -1.884798 9 1 0 1.236835 -1.049786 -0.558482 10 1 0 -1.520721 -0.542948 0.743443 11 1 0 -0.605542 -2.118673 0.726746 12 1 0 -2.058827 -1.225654 -2.300027 13 1 0 -0.796471 0.909085 -2.979231 14 1 0 0.960209 0.756980 -3.255579 15 1 0 -0.265370 1.584747 0.026310 16 1 0 1.491315 1.432671 -0.249837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409963 0.000000 3 C 2.503356 1.414633 0.000000 4 C 3.479702 2.624597 2.400391 0.000000 5 C 2.630599 2.030729 2.619902 1.414964 0.000000 6 C 2.425357 2.628136 3.474521 2.504041 1.410202 7 H 1.079470 2.170704 3.449103 4.308985 3.216601 8 H 2.134539 1.076924 2.137776 2.810617 1.991423 9 H 2.811989 1.989634 2.804768 2.138000 1.076924 10 H 2.974084 3.330249 3.901691 2.764259 2.160145 11 H 2.805484 3.212287 4.302988 3.449800 2.171109 12 H 1.079708 2.160271 2.764062 3.905548 3.331317 13 H 2.750561 2.155032 1.079708 2.943929 3.313310 14 H 3.409517 2.165637 1.079470 2.943955 3.320223 15 H 3.895161 3.318039 2.944836 1.079708 2.155721 16 H 4.385391 3.324963 2.944799 1.079470 2.166185 6 7 8 9 10 6 C 0.000000 7 H 2.807774 0.000000 8 H 2.810657 2.487294 0.000000 9 H 2.134655 3.165168 1.380018 0.000000 10 H 1.079708 3.476924 3.731409 3.091279 0.000000 11 H 1.079470 2.767390 3.161504 2.487706 1.822290 12 H 2.973169 1.822241 3.091393 3.731661 3.165178 13 H 3.889705 3.783029 3.088099 3.719077 4.060941 14 H 4.380469 4.237228 2.514088 3.258106 4.882315 15 H 2.751939 4.795480 3.724519 3.088586 2.572407 16 H 3.410435 5.161360 3.264415 2.514481 3.736581 11 12 13 14 15 11 H 0.000000 12 H 3.474316 0.000000 13 H 4.789367 2.571375 0.000000 14 H 5.155566 3.736106 1.784777 0.000000 15 H 3.784395 4.065302 3.125999 3.599727 0.000000 16 H 4.238227 4.886049 3.599680 3.126198 1.784747 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238205 1.223647 -0.200258 2 6 0 -1.015602 -0.018614 0.428416 3 6 0 -1.173609 -1.278869 -0.194462 4 6 0 1.226341 -1.232836 -0.194374 5 6 0 1.014761 0.019938 0.428455 6 6 0 1.186692 1.270886 -0.199430 7 1 0 -1.428085 2.112051 0.382785 8 1 0 -0.691291 -0.007737 1.455289 9 1 0 0.688505 0.017011 1.454765 10 1 0 1.556708 1.315666 -1.212767 11 1 0 1.338774 2.166273 0.384015 12 1 0 -1.607854 1.253210 -1.214287 13 1 0 -1.535152 -1.317135 -1.211118 14 1 0 -1.519869 -2.124183 0.380694 15 1 0 1.590258 -1.256521 -1.210628 16 1 0 1.605741 -2.063537 0.381167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3193973 3.8468314 2.3584985 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7898132904 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724320. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.450763961 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17372 -11.17347 -11.17296 -11.17227 -11.17018 Alpha occ. eigenvalues -- -11.16927 -1.10581 -1.01923 -0.92725 -0.88101 Alpha occ. eigenvalues -- -0.81510 -0.71722 -0.66443 -0.61427 -0.60384 Alpha occ. eigenvalues -- -0.57006 -0.53932 -0.53689 -0.51214 -0.48851 Alpha occ. eigenvalues -- -0.45658 -0.26959 -0.25346 Alpha virt. eigenvalues -- 0.10372 0.11632 0.24509 0.29532 0.31008 Alpha virt. eigenvalues -- 0.32074 0.34929 0.34952 0.36347 0.36517 Alpha virt. eigenvalues -- 0.36768 0.39860 0.48195 0.50299 0.54638 Alpha virt. eigenvalues -- 0.57844 0.62407 0.82582 0.85898 0.95330 Alpha virt. eigenvalues -- 0.97093 0.98325 1.02272 1.02906 1.04303 Alpha virt. eigenvalues -- 1.04590 1.07027 1.11034 1.16066 1.22969 Alpha virt. eigenvalues -- 1.23349 1.26091 1.26577 1.31657 1.32252 Alpha virt. eigenvalues -- 1.36016 1.36219 1.36918 1.37706 1.38238 Alpha virt. eigenvalues -- 1.44846 1.45455 1.59630 1.62605 1.72173 Alpha virt. eigenvalues -- 1.77632 1.82847 2.05374 2.12580 2.37280 Alpha virt. eigenvalues -- 3.01147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.274496 0.491514 -0.075845 -0.004287 -0.058509 0.000559 2 C 0.491514 5.799467 0.441147 -0.054882 -0.462175 -0.058892 3 C -0.075845 0.441147 5.254961 0.071550 -0.055372 -0.004429 4 C -0.004287 -0.054882 0.071550 5.253422 0.441490 -0.075694 5 C -0.058509 -0.462175 -0.055372 0.441490 5.798388 0.491501 6 C 0.000559 -0.058892 -0.004429 -0.075694 0.491501 5.275877 7 H 0.391118 -0.048866 0.002071 -0.000027 0.000797 -0.001135 8 H -0.044327 0.416960 -0.043791 0.001150 -0.034256 0.001546 9 H 0.001547 -0.034186 0.001048 -0.043752 0.416926 -0.044386 10 H -0.000497 0.001050 0.000100 0.000307 -0.051740 0.395692 11 H -0.001151 0.000780 -0.000026 0.002064 -0.048830 0.391165 12 H 0.395661 -0.051682 0.000313 0.000098 0.001037 -0.000518 13 H 0.000053 -0.053723 0.394045 -0.001528 0.001203 0.000167 14 H 0.002071 -0.048331 0.390523 -0.001866 0.000333 -0.000014 15 H 0.000162 0.001200 -0.001544 0.393949 -0.053616 0.000067 16 H -0.000014 0.000340 -0.001859 0.390448 -0.048260 0.002065 7 8 9 10 11 12 1 C 0.391118 -0.044327 0.001547 -0.000497 -0.001151 0.395661 2 C -0.048866 0.416960 -0.034186 0.001050 0.000780 -0.051682 3 C 0.002071 -0.043791 0.001048 0.000100 -0.000026 0.000313 4 C -0.000027 0.001150 -0.043752 0.000307 0.002064 0.000098 5 C 0.000797 -0.034256 0.416926 -0.051740 -0.048830 0.001037 6 C -0.001135 0.001546 -0.044386 0.395692 0.391165 -0.000518 7 H 0.465043 -0.000917 0.000104 -0.000001 -0.000085 -0.023795 8 H -0.000917 0.478841 -0.017210 -0.000058 0.000109 0.001965 9 H 0.000104 -0.017210 0.478960 0.001968 -0.000913 -0.000057 10 H -0.000001 -0.000058 0.001968 0.466107 -0.023794 -0.000126 11 H -0.000085 0.000109 -0.000913 -0.023794 0.465039 0.000000 12 H -0.023795 0.001965 -0.000057 -0.000126 0.000000 0.465939 13 H 0.000024 0.002176 -0.000061 -0.000014 0.000001 0.001592 14 H -0.000052 -0.001806 0.000088 0.000001 0.000000 -0.000002 15 H 0.000001 -0.000061 0.002172 0.001591 0.000024 -0.000014 16 H 0.000000 0.000083 -0.001794 -0.000001 -0.000052 0.000001 13 14 15 16 1 C 0.000053 0.002071 0.000162 -0.000014 2 C -0.053723 -0.048331 0.001200 0.000340 3 C 0.394045 0.390523 -0.001544 -0.001859 4 C -0.001528 -0.001866 0.393949 0.390448 5 C 0.001203 0.000333 -0.053616 -0.048260 6 C 0.000167 -0.000014 0.000067 0.002065 7 H 0.000024 -0.000052 0.000001 0.000000 8 H 0.002176 -0.001806 -0.000061 0.000083 9 H -0.000061 0.000088 0.002172 -0.001794 10 H -0.000014 0.000001 0.001591 -0.000001 11 H 0.000001 0.000000 0.000024 -0.000052 12 H 0.001592 -0.000002 -0.000014 0.000001 13 H 0.478204 -0.028836 -0.000130 0.000004 14 H -0.028836 0.474581 0.000005 -0.000086 15 H -0.000130 0.000005 0.478144 -0.028850 16 H 0.000004 -0.000086 -0.028850 0.474542 Mulliken charges: 1 1 C -0.372551 2 C -0.339720 3 C -0.372892 4 C -0.372440 5 C -0.338915 6 C -0.373570 7 H 0.215721 8 H 0.239594 9 H 0.239549 10 H 0.209415 11 H 0.215670 12 H 0.209590 13 H 0.206822 14 H 0.213392 15 H 0.206900 16 H 0.213436 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052759 2 C -0.100126 3 C 0.047323 4 C 0.047895 5 C -0.099367 6 C 0.051515 Electronic spatial extent (au): = 596.7720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0059 Y= 0.1934 Z= 0.3065 Tot= 0.3625 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8815 YY= -37.0044 ZZ= -36.6458 XY= -0.1379 XZ= -0.0011 YZ= -0.0925 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0376 YY= 1.8395 ZZ= 2.1981 XY= -0.1379 XZ= -0.0011 YZ= -0.0925 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1357 YYY= 2.5391 ZZZ= -0.2055 XYY= -0.1425 XXY= -2.1805 XXZ= -5.8704 XZZ= -0.0115 YZZ= 0.2403 YYZ= 2.8056 XYZ= -0.1690 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -419.3063 YYYY= -330.6845 ZZZZ= -91.1979 XXXY= -1.9284 XXXZ= 0.0502 YYYX= 0.4564 YYYZ= 0.6279 ZZZX= 0.0017 ZZZY= -0.2552 XXYY= -105.2283 XXZZ= -75.8393 YYZZ= -71.6889 XXYZ= -1.2877 YYXZ= -0.0643 ZZXY= -0.0197 N-N= 2.277898132904D+02 E-N=-9.935103453936D+02 KE= 2.310423274223D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041234525 0.028068773 -0.026611864 2 6 -0.060954194 -0.035138916 -0.139138214 3 6 -0.008260658 -0.030101581 0.007871258 4 6 -0.008272270 -0.030532023 0.008257189 5 6 -0.009447330 0.030483397 0.152768048 6 6 0.045498563 0.033632006 -0.002373136 7 1 0.003600087 0.006029169 0.011752410 8 1 -0.014487692 -0.006510433 -0.045768220 9 1 0.001814542 0.014287182 0.046312694 10 1 0.001836031 -0.000864688 -0.007280538 11 1 -0.000829682 0.000376105 -0.013649000 12 1 0.004201270 0.002125304 0.005957414 13 1 -0.000527199 -0.001986918 0.008928746 14 1 0.007138740 0.001879553 0.017885895 15 1 -0.003289747 -0.005503476 -0.006591411 16 1 0.000745014 -0.006243454 -0.018321269 ------------------------------------------------------------------- Cartesian Forces: Max 0.152768048 RMS 0.036309210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093036729 RMS 0.029207705 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00745 0.01810 0.01922 0.01926 0.03309 Eigenvalues --- 0.03364 0.03905 0.04133 0.05170 0.05199 Eigenvalues --- 0.05237 0.05328 0.05532 0.06076 0.07332 Eigenvalues --- 0.07615 0.07693 0.07986 0.08226 0.08766 Eigenvalues --- 0.08787 0.10262 0.10381 0.12357 0.15991 Eigenvalues --- 0.15999 0.17482 0.21967 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36056 0.36058 0.36058 Eigenvalues --- 0.36058 0.36369 0.36369 0.38870 0.41478 Eigenvalues --- 0.42639 0.437521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D26 D14 D15 D11 D12 1 0.22652 0.22596 0.22369 0.22363 0.22137 D29 D27 D30 D23 D25 1 0.21983 0.21981 0.21312 0.20038 0.20023 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06525 0.06525 -0.01473 0.05532 2 R2 -0.57887 -0.57887 0.00003 0.01810 3 R3 0.00412 0.00412 0.01627 0.01922 4 R4 0.00343 0.00343 -0.01570 0.01926 5 R5 -0.06525 -0.06525 0.00295 0.03309 6 R6 0.00000 0.00000 0.05956 0.03364 7 R7 0.58557 0.58557 -0.00017 0.03905 8 R8 -0.00343 -0.00343 0.05853 0.04133 9 R9 -0.00412 -0.00412 -0.00866 0.05170 10 R10 -0.06525 -0.06525 0.00497 0.05199 11 R11 -0.00343 -0.00343 -0.00040 0.05237 12 R12 -0.00412 -0.00412 0.00377 0.05328 13 R13 0.06525 0.06525 0.00002 0.00745 14 R14 0.00000 0.00000 0.00440 0.06076 15 R15 0.00343 0.00343 0.00003 0.07332 16 R16 0.00412 0.00412 0.00740 0.07615 17 A1 0.11393 0.11393 -0.00263 0.07693 18 A2 -0.01867 -0.01867 0.00010 0.07986 19 A3 -0.02505 -0.02505 0.00005 0.08226 20 A4 0.03338 0.03338 0.00246 0.08766 21 A5 0.00800 0.00800 0.00014 0.08787 22 A6 -0.02049 -0.02049 -0.00186 0.10262 23 A7 0.00006 0.00006 -0.06847 0.10381 24 A8 -0.01300 -0.01300 -0.00018 0.12357 25 A9 0.01295 0.01295 0.00035 0.15991 26 A10 -0.11395 -0.11395 0.00011 0.15999 27 A11 0.02985 0.02985 0.00025 0.17482 28 A12 0.03835 0.03835 0.04515 0.21967 29 A13 -0.00935 -0.00935 0.00079 0.36028 30 A14 -0.03509 -0.03509 -0.00284 0.36030 31 A15 0.02811 0.02811 -0.00031 0.36030 32 A16 -0.11231 -0.11231 -0.00255 0.36030 33 A17 -0.00976 -0.00976 -0.00069 0.36056 34 A18 -0.03552 -0.03552 -0.00232 0.36058 35 A19 0.02950 0.02950 -0.00307 0.36058 36 A20 0.03791 0.03791 -0.00242 0.36058 37 A21 0.02816 0.02816 -0.01076 0.36369 38 A22 0.00008 0.00008 -0.01081 0.36369 39 A23 0.01294 0.01294 -0.00045 0.38870 40 A24 -0.01302 -0.01302 0.00020 0.41478 41 A25 0.11348 0.11348 -0.01070 0.42639 42 A26 0.00764 0.00764 -0.06250 0.43752 43 A27 0.03418 0.03418 0.000001000.00000 44 A28 -0.02507 -0.02507 0.000001000.00000 45 A29 -0.01871 -0.01871 0.000001000.00000 46 A30 -0.02051 -0.02051 0.000001000.00000 47 D1 -0.05705 -0.05705 0.000001000.00000 48 D2 -0.05664 -0.05664 0.000001000.00000 49 D3 -0.16413 -0.16413 0.000001000.00000 50 D4 -0.16372 -0.16372 0.000001000.00000 51 D5 0.01450 0.01450 0.000001000.00000 52 D6 0.01492 0.01492 0.000001000.00000 53 D7 -0.00033 -0.00033 0.000001000.00000 54 D8 0.01183 0.01183 0.000001000.00000 55 D9 0.00941 0.00941 0.000001000.00000 56 D10 -0.00974 -0.00974 0.000001000.00000 57 D11 0.00241 0.00241 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.01238 -0.01238 0.000001000.00000 60 D14 -0.00023 -0.00023 0.000001000.00000 61 D15 -0.00264 -0.00264 0.000001000.00000 62 D16 -0.05773 -0.05773 0.000001000.00000 63 D17 0.01299 0.01299 0.000001000.00000 64 D18 -0.16036 -0.16036 0.000001000.00000 65 D19 -0.05797 -0.05797 0.000001000.00000 66 D20 0.01274 0.01274 0.000001000.00000 67 D21 -0.16061 -0.16061 0.000001000.00000 68 D22 -0.00001 -0.00001 0.000001000.00000 69 D23 0.00651 0.00651 0.000001000.00000 70 D24 0.00104 0.00104 0.000001000.00000 71 D25 -0.00681 -0.00681 0.000001000.00000 72 D26 -0.00029 -0.00029 0.000001000.00000 73 D27 -0.00576 -0.00576 0.000001000.00000 74 D28 -0.00075 -0.00075 0.000001000.00000 75 D29 0.00577 0.00577 0.000001000.00000 76 D30 0.00030 0.00030 0.000001000.00000 77 D31 0.05772 0.05772 0.000001000.00000 78 D32 0.05798 0.05798 0.000001000.00000 79 D33 -0.01269 -0.01269 0.000001000.00000 80 D34 -0.01243 -0.01243 0.000001000.00000 81 D35 0.16004 0.16004 0.000001000.00000 82 D36 0.16030 0.16030 0.000001000.00000 83 D37 0.05632 0.05632 0.000001000.00000 84 D38 -0.01449 -0.01449 0.000001000.00000 85 D39 0.16415 0.16415 0.000001000.00000 86 D40 0.05590 0.05590 0.000001000.00000 87 D41 -0.01490 -0.01490 0.000001000.00000 88 D42 0.16373 0.16373 0.000001000.00000 RFO step: Lambda0=5.899899940D-02 Lambda=-9.60999705D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.085 Iteration 1 RMS(Cart)= 0.03349243 RMS(Int)= 0.00256030 Iteration 2 RMS(Cart)= 0.00364209 RMS(Int)= 0.00025300 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00025299 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66444 -0.07454 0.00000 0.01639 0.01639 2.68084 R2 4.58326 0.09304 0.00000 -0.17063 -0.17068 4.41258 R3 2.03990 -0.00529 0.00000 0.00092 0.00092 2.04082 R4 2.04035 -0.00458 0.00000 0.00074 0.00074 2.04110 R5 2.67327 -0.04992 0.00000 -0.02631 -0.02631 2.64696 R6 2.03509 -0.02151 0.00000 -0.00199 -0.00199 2.03310 R7 4.53608 0.07242 0.00000 0.22413 0.22418 4.76026 R8 2.04035 -0.00308 0.00000 -0.00146 -0.00146 2.03889 R9 2.03990 -0.00379 0.00000 -0.00176 -0.00176 2.03814 R10 2.67389 -0.05063 0.00000 -0.02637 -0.02638 2.64751 R11 2.04035 -0.00309 0.00000 -0.00146 -0.00146 2.03889 R12 2.03990 -0.00380 0.00000 -0.00176 -0.00176 2.03814 R13 2.66490 -0.07445 0.00000 0.01638 0.01638 2.68128 R14 2.03509 -0.02161 0.00000 -0.00200 -0.00200 2.03309 R15 2.04035 -0.00457 0.00000 0.00075 0.00075 2.04110 R16 2.03990 -0.00530 0.00000 0.00092 0.00092 2.04082 A1 1.42949 0.03326 0.00000 0.04714 0.04707 1.47656 A2 2.10837 -0.00253 0.00000 -0.00701 -0.00803 2.10034 A3 2.09086 -0.00582 0.00000 -0.00966 -0.01007 2.08079 A4 1.73114 0.01142 0.00000 0.01357 0.01385 1.74499 A5 1.91993 -0.04383 0.00000 -0.00598 -0.00588 1.91405 A6 2.00921 0.00744 0.00000 -0.00603 -0.00639 2.00283 A7 2.17846 0.04144 0.00000 0.00449 0.00450 2.18296 A8 2.05308 -0.02117 0.00000 -0.00678 -0.00679 2.04629 A9 2.05159 -0.02052 0.00000 0.00222 0.00220 2.05379 A10 1.44166 0.03827 0.00000 -0.03010 -0.03011 1.41155 A11 2.07553 -0.00842 0.00000 0.00863 0.00805 2.08357 A12 2.09307 -0.00742 0.00000 0.01199 0.01142 2.10449 A13 1.91294 -0.04359 0.00000 -0.01188 -0.01174 1.90120 A14 1.91315 0.00648 0.00000 -0.01130 -0.01115 1.90201 A15 1.94608 0.01360 0.00000 0.01159 0.01118 1.95726 A16 1.43790 0.03857 0.00000 -0.02949 -0.02952 1.40838 A17 1.91403 -0.04362 0.00000 -0.01202 -0.01188 1.90215 A18 1.91417 0.00632 0.00000 -0.01147 -0.01131 1.90286 A19 2.07616 -0.00859 0.00000 0.00850 0.00792 2.08408 A20 2.09348 -0.00743 0.00000 0.01184 0.01127 2.10475 A21 1.94603 0.01370 0.00000 0.01161 0.01120 1.95723 A22 2.17873 0.04154 0.00000 0.00452 0.00452 2.18325 A23 2.05147 -0.02080 0.00000 0.00217 0.00216 2.05363 A24 2.05292 -0.02097 0.00000 -0.00675 -0.00676 2.04616 A25 1.43132 0.03320 0.00000 0.04696 0.04688 1.47821 A26 1.92103 -0.04385 0.00000 -0.00611 -0.00601 1.91502 A27 1.72865 0.01149 0.00000 0.01387 0.01415 1.74280 A28 2.09030 -0.00579 0.00000 -0.00967 -0.01007 2.08023 A29 2.10868 -0.00251 0.00000 -0.00703 -0.00805 2.10064 A30 2.00930 0.00740 0.00000 -0.00604 -0.00640 2.00290 D1 -1.83160 0.05987 0.00000 -0.00359 -0.00358 -1.83518 D2 1.29803 0.03484 0.00000 -0.01041 -0.01039 1.28764 D3 2.77767 0.02689 0.00000 -0.04756 -0.04738 2.73029 D4 -0.37588 0.00186 0.00000 -0.05438 -0.05419 -0.43007 D5 0.06145 0.02758 0.00000 0.01533 0.01521 0.07666 D6 -3.09210 0.00256 0.00000 0.00851 0.00840 -3.08371 D7 0.00074 0.00000 0.00000 -0.00011 -0.00011 0.00063 D8 2.07497 0.00332 0.00000 0.00529 0.00513 2.08009 D9 -2.09540 -0.00005 0.00000 0.00317 0.00275 -2.09266 D10 2.09620 0.00010 0.00000 -0.00327 -0.00284 2.09336 D11 -2.11275 0.00341 0.00000 0.00214 0.00239 -2.11036 D12 0.00006 0.00005 0.00000 0.00002 0.00001 0.00007 D13 -2.07342 -0.00335 0.00000 -0.00550 -0.00533 -2.07875 D14 0.00081 -0.00004 0.00000 -0.00009 -0.00009 0.00072 D15 2.11362 -0.00340 0.00000 -0.00221 -0.00247 2.11115 D16 1.83740 -0.05751 0.00000 -0.03532 -0.03527 1.80213 D17 -0.05362 -0.02789 0.00000 -0.00592 -0.00578 -0.05940 D18 -2.55363 -0.02887 0.00000 -0.06468 -0.06485 -2.61848 D19 -1.29224 -0.03249 0.00000 -0.02846 -0.02838 -1.32062 D20 3.09992 -0.00288 0.00000 0.00095 0.00111 3.10103 D21 0.59991 -0.00386 0.00000 -0.05781 -0.05796 0.54195 D22 0.00010 -0.00001 0.00000 0.00000 0.00000 0.00010 D23 -2.06102 -0.00205 0.00000 0.00128 0.00121 -2.05981 D24 2.07963 0.00530 0.00000 0.00218 0.00224 2.08187 D25 2.06176 0.00197 0.00000 -0.00140 -0.00133 2.06043 D26 0.00064 -0.00007 0.00000 -0.00012 -0.00012 0.00053 D27 -2.14189 0.00727 0.00000 0.00077 0.00091 -2.14098 D28 -2.08021 -0.00529 0.00000 -0.00207 -0.00214 -2.08234 D29 2.14186 -0.00733 0.00000 -0.00079 -0.00093 2.14093 D30 -0.00068 0.00001 0.00000 0.00010 0.00010 -0.00058 D31 -1.83769 0.05739 0.00000 0.03530 0.03525 -1.80244 D32 1.29226 0.03241 0.00000 0.02844 0.02836 1.32062 D33 0.05258 0.02791 0.00000 0.00603 0.00589 0.05847 D34 -3.10066 0.00293 0.00000 -0.00083 -0.00100 -3.10166 D35 2.55426 0.02875 0.00000 0.06455 0.06472 2.61898 D36 -0.59897 0.00377 0.00000 0.05768 0.05783 -0.54114 D37 1.83403 -0.05994 0.00000 0.00332 0.00329 1.83733 D38 -0.06129 -0.02759 0.00000 -0.01533 -0.01521 -0.07650 D39 -2.77709 -0.02689 0.00000 0.04756 0.04737 -2.72972 D40 -1.29591 -0.03494 0.00000 0.01013 0.01011 -1.28580 D41 3.09195 -0.00259 0.00000 -0.00852 -0.00840 3.08355 D42 0.37615 -0.00189 0.00000 0.05437 0.05418 0.43033 Item Value Threshold Converged? Maximum Force 0.093037 0.000450 NO RMS Force 0.029208 0.000300 NO Maximum Displacement 0.110565 0.001800 NO RMS Displacement 0.036004 0.001200 NO Predicted change in Energy=-8.008431D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.109791 -1.628088 -1.946231 2 6 0 0.072541 -0.881096 -2.184197 3 6 0 0.112855 0.415003 -2.713810 4 6 0 0.540744 0.959662 -0.291885 5 6 0 0.424381 -0.433048 -0.193760 6 6 0 -0.712841 -1.123857 0.298893 7 1 0 -1.074585 -2.706677 -1.904883 8 1 0 1.008063 -1.342660 -1.921030 9 1 0 1.253804 -1.028704 -0.532492 10 1 0 -1.541632 -0.557275 0.697280 11 1 0 -0.614291 -2.122507 0.698003 12 1 0 -2.062323 -1.217922 -2.248002 13 1 0 -0.805690 0.889563 -3.022312 14 1 0 0.956404 0.741734 -3.301107 15 1 0 -0.258714 1.585179 0.073761 16 1 0 1.503580 1.437603 -0.203782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418638 0.000000 3 C 2.501653 1.400711 0.000000 4 C 3.486772 2.681129 2.519020 0.000000 5 C 2.617816 2.070357 2.677106 1.401004 0.000000 6 C 2.335037 2.615626 3.482277 2.502309 1.418873 7 H 1.079955 2.174088 3.436461 4.318922 3.216245 8 H 2.137150 1.075871 2.125859 2.858878 2.037533 9 H 2.818599 2.036001 2.853805 2.126016 1.075866 10 H 2.884662 3.318633 3.913846 2.759680 2.162080 11 H 2.735314 3.212463 4.313719 3.437114 2.174477 12 H 1.080101 2.162213 2.759496 3.917170 3.319583 13 H 2.754813 2.146849 1.078937 3.045165 3.356051 14 H 3.423581 2.159231 1.078538 3.045601 3.364338 15 H 3.889703 3.360152 3.045969 1.078936 2.147424 16 H 4.389112 3.368425 3.046321 1.078537 2.159655 6 7 8 9 10 6 C 0.000000 7 H 2.737299 0.000000 8 H 2.817347 2.489624 0.000000 9 H 2.137277 3.181265 1.444643 0.000000 10 H 1.080102 3.407244 3.738090 3.090153 0.000000 11 H 1.079954 2.707053 3.177975 2.490041 1.819316 12 H 2.883856 1.819271 3.090265 3.738379 3.063047 13 H 3.884956 3.775433 3.079828 3.757720 4.058363 14 H 4.384839 4.238619 2.500396 3.299716 4.890266 15 H 2.756047 4.795905 3.762467 3.080201 2.573862 16 H 3.424367 5.168727 3.305199 2.500622 3.750302 11 12 13 14 15 11 H 0.000000 12 H 3.404998 0.000000 13 H 4.790609 2.572970 0.000000 14 H 5.163704 3.749932 1.790126 0.000000 15 H 3.776645 4.062137 3.220051 3.684786 0.000000 16 H 4.239455 4.893497 3.684724 3.221345 1.790109 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.185358 1.237552 -0.194702 2 6 0 -1.035246 -0.028226 0.428039 3 6 0 -1.241169 -1.263474 -0.199456 4 6 0 1.277636 -1.230487 -0.199333 5 6 0 1.034939 -0.001557 0.428073 6 6 0 1.149474 1.268532 -0.193986 7 1 0 -1.384403 2.117445 0.398991 8 1 0 -0.723023 -0.036668 1.457575 9 1 0 0.721516 -0.019356 1.457120 10 1 0 1.513545 1.326923 -1.209202 11 1 0 1.322408 2.153654 0.400113 12 1 0 -1.549223 1.285574 -1.210535 13 1 0 -1.590869 -1.287042 -1.219877 14 1 0 -1.580782 -2.116498 0.366457 15 1 0 1.628899 -1.244332 -1.219394 16 1 0 1.640279 -2.073738 0.366937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3263037 3.7852783 2.3378817 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2159790816 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\new_boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004184 -0.000081 0.003118 Ang= -0.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724174. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.468591166 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022042133 0.022015658 0.011120932 2 6 -0.036305622 0.000692773 -0.135604436 3 6 -0.013960041 -0.057671184 -0.011374024 4 6 -0.005332644 -0.046980141 0.037891771 5 6 0.009982643 0.059656448 0.126782910 6 6 0.015529769 0.013837425 -0.025643201 7 1 0.004329335 0.006031786 0.006940930 8 1 -0.011888649 -0.006220932 -0.038746834 9 1 0.001938695 0.011398228 0.039387871 10 1 0.002779061 -0.000959786 -0.006194951 11 1 0.001442812 0.002328212 -0.009753463 12 1 0.004746567 0.001517901 0.004736197 13 1 -0.000690733 -0.000810454 0.008778841 14 1 0.008144804 0.004475469 0.020306368 15 1 -0.003470243 -0.004354715 -0.006881707 16 1 0.000712112 -0.004956687 -0.021747206 ------------------------------------------------------------------- Cartesian Forces: Max 0.135604436 RMS 0.033468134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082280696 RMS 0.025635008 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.14050 0.00734 0.01815 0.01924 0.01975 Eigenvalues --- 0.03314 0.03594 0.03975 0.04579 0.05029 Eigenvalues --- 0.05068 0.05480 0.05547 0.05936 0.07361 Eigenvalues --- 0.07672 0.07780 0.07932 0.08130 0.08503 Eigenvalues --- 0.08669 0.10288 0.10623 0.12300 0.15978 Eigenvalues --- 0.15997 0.17523 0.21746 0.35788 0.36030 Eigenvalues --- 0.36030 0.36030 0.36033 0.36056 0.36058 Eigenvalues --- 0.36058 0.36064 0.36369 0.36711 0.38964 Eigenvalues --- 0.41462 0.436151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D39 D4 1 0.57724 -0.57233 -0.16930 0.16926 -0.16920 D42 D18 D21 D35 D36 1 0.16918 -0.16855 -0.16841 0.16826 0.16810 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06462 0.06462 0.02778 -0.14050 2 R2 -0.57233 -0.57233 0.00001 0.00734 3 R3 0.00406 0.00406 0.00001 0.01815 4 R4 0.00338 0.00338 0.00043 0.01924 5 R5 -0.06436 -0.06436 -0.01155 0.01975 6 R6 0.00006 0.00006 0.00024 0.03314 7 R7 0.57724 0.57724 0.02602 0.03594 8 R8 -0.00336 -0.00336 -0.00004 0.03975 9 R9 -0.00404 -0.00404 0.06139 0.04579 10 R10 -0.06441 -0.06441 -0.00441 0.05029 11 R11 -0.00336 -0.00336 0.01460 0.05068 12 R12 -0.00404 -0.00404 -0.00084 0.05480 13 R13 0.06457 0.06457 0.01276 0.05547 14 R14 0.00007 0.00007 -0.00079 0.05936 15 R15 0.00338 0.00338 0.00011 0.07361 16 R16 0.00406 0.00406 -0.00117 0.07672 17 A1 0.11210 0.11210 0.00561 0.07780 18 A2 -0.02415 -0.02415 -0.00001 0.07932 19 A3 -0.02798 -0.02798 -0.00332 0.08130 20 A4 0.04122 0.04122 -0.00309 0.08503 21 A5 0.00859 0.00859 0.00012 0.08669 22 A6 -0.02441 -0.02441 -0.00028 0.10288 23 A7 -0.00039 -0.00039 -0.06510 0.10623 24 A8 -0.01260 -0.01260 -0.00018 0.12300 25 A9 0.01298 0.01298 0.00139 0.15978 26 A10 -0.11272 -0.11272 -0.00011 0.15997 27 A11 0.02682 0.02682 0.00019 0.17523 28 A12 0.03456 0.03456 0.03608 0.21746 29 A13 -0.00785 -0.00785 0.00592 0.35788 30 A14 -0.04140 -0.04140 -0.00001 0.36030 31 A15 0.02833 0.02833 -0.00001 0.36030 32 A16 -0.11119 -0.11119 -0.00336 0.36030 33 A17 -0.00825 -0.00825 -0.00122 0.36033 34 A18 -0.04182 -0.04182 -0.00153 0.36056 35 A19 0.02652 0.02652 -0.00001 0.36058 36 A20 0.03419 0.03419 -0.00003 0.36058 37 A21 0.02837 0.02837 -0.00469 0.36064 38 A22 -0.00039 -0.00039 -0.00002 0.36369 39 A23 0.01299 0.01299 -0.01946 0.36711 40 A24 -0.01260 -0.01260 -0.00039 0.38964 41 A25 0.11160 0.11160 -0.00017 0.41462 42 A26 0.00823 0.00823 -0.05694 0.43615 43 A27 0.04203 0.04203 0.000001000.00000 44 A28 -0.02795 -0.02795 0.000001000.00000 45 A29 -0.02422 -0.02422 0.000001000.00000 46 A30 -0.02443 -0.02443 0.000001000.00000 47 D1 -0.05657 -0.05657 0.000001000.00000 48 D2 -0.05646 -0.05646 0.000001000.00000 49 D3 -0.16930 -0.16930 0.000001000.00000 50 D4 -0.16920 -0.16920 0.000001000.00000 51 D5 0.01333 0.01333 0.000001000.00000 52 D6 0.01344 0.01344 0.000001000.00000 53 D7 -0.00031 -0.00031 0.000001000.00000 54 D8 0.01069 0.01069 0.000001000.00000 55 D9 0.00817 0.00817 0.000001000.00000 56 D10 -0.00849 -0.00849 0.000001000.00000 57 D11 0.00250 0.00250 0.000001000.00000 58 D12 -0.00001 -0.00001 0.000001000.00000 59 D13 -0.01123 -0.01123 0.000001000.00000 60 D14 -0.00024 -0.00024 0.000001000.00000 61 D15 -0.00275 -0.00275 0.000001000.00000 62 D16 -0.05669 -0.05669 0.000001000.00000 63 D17 0.01312 0.01312 0.000001000.00000 64 D18 -0.16855 -0.16855 0.000001000.00000 65 D19 -0.05655 -0.05655 0.000001000.00000 66 D20 0.01326 0.01326 0.000001000.00000 67 D21 -0.16841 -0.16841 0.000001000.00000 68 D22 -0.00002 -0.00002 0.000001000.00000 69 D23 0.00555 0.00555 0.000001000.00000 70 D24 0.00217 0.00217 0.000001000.00000 71 D25 -0.00584 -0.00584 0.000001000.00000 72 D26 -0.00027 -0.00027 0.000001000.00000 73 D27 -0.00364 -0.00364 0.000001000.00000 74 D28 -0.00191 -0.00191 0.000001000.00000 75 D29 0.00366 0.00366 0.000001000.00000 76 D30 0.00028 0.00028 0.000001000.00000 77 D31 0.05671 0.05671 0.000001000.00000 78 D32 0.05655 0.05655 0.000001000.00000 79 D33 -0.01280 -0.01280 0.000001000.00000 80 D34 -0.01296 -0.01296 0.000001000.00000 81 D35 0.16826 0.16826 0.000001000.00000 82 D36 0.16810 0.16810 0.000001000.00000 83 D37 0.05581 0.05581 0.000001000.00000 84 D38 -0.01333 -0.01333 0.000001000.00000 85 D39 0.16926 0.16926 0.000001000.00000 86 D40 0.05573 0.05573 0.000001000.00000 87 D41 -0.01341 -0.01341 0.000001000.00000 88 D42 0.16918 0.16918 0.000001000.00000 RFO step: Lambda0=5.292693735D-03 Lambda=-7.65781490D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.06840333 RMS(Int)= 0.00347519 Iteration 2 RMS(Cart)= 0.00467486 RMS(Int)= 0.00041703 Iteration 3 RMS(Cart)= 0.00000893 RMS(Int)= 0.00041699 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68084 -0.04301 0.00000 -0.03375 -0.03375 2.64708 R2 4.41258 0.05689 0.00000 0.22417 0.22420 4.63678 R3 2.04082 -0.00562 0.00000 -0.00412 -0.00412 2.03669 R4 2.04110 -0.00493 0.00000 -0.00359 -0.00359 2.03750 R5 2.64696 -0.06998 0.00000 -0.02897 -0.02897 2.61799 R6 2.03310 -0.01715 0.00000 -0.01120 -0.01120 2.02190 R7 4.76026 0.08228 0.00000 0.08692 0.08689 4.84714 R8 2.03889 -0.00228 0.00000 -0.00106 -0.00106 2.03783 R9 2.03814 -0.00333 0.00000 -0.00162 -0.00162 2.03652 R10 2.64751 -0.07051 0.00000 -0.02932 -0.02932 2.61819 R11 2.03889 -0.00229 0.00000 -0.00107 -0.00107 2.03783 R12 2.03814 -0.00334 0.00000 -0.00162 -0.00162 2.03652 R13 2.68128 -0.04296 0.00000 -0.03376 -0.03376 2.64752 R14 2.03309 -0.01722 0.00000 -0.01125 -0.01125 2.02184 R15 2.04110 -0.00492 0.00000 -0.00359 -0.00359 2.03751 R16 2.04082 -0.00563 0.00000 -0.00413 -0.00413 2.03669 A1 1.47656 0.03433 0.00000 0.04034 0.03973 1.51629 A2 2.10034 -0.00414 0.00000 -0.00222 -0.00254 2.09781 A3 2.08079 -0.00606 0.00000 -0.00459 -0.00384 2.07695 A4 1.74499 0.00875 0.00000 0.00621 0.00644 1.75143 A5 1.91405 -0.03825 0.00000 -0.05502 -0.05495 1.85909 A6 2.00283 0.00732 0.00000 0.01021 0.00989 2.01272 A7 2.18296 0.03318 0.00000 0.02476 0.02460 2.20756 A8 2.04629 -0.01582 0.00000 -0.00991 -0.01025 2.03603 A9 2.05379 -0.01771 0.00000 -0.01556 -0.01590 2.03790 A10 1.41155 0.02727 0.00000 0.06685 0.06622 1.47778 A11 2.08357 -0.00568 0.00000 -0.01125 -0.01009 2.07349 A12 2.10449 -0.00428 0.00000 -0.00994 -0.01086 2.09362 A13 1.90120 -0.03847 0.00000 -0.05372 -0.05366 1.84754 A14 1.90201 0.00604 0.00000 0.00866 0.00905 1.91105 A15 1.95726 0.01164 0.00000 0.00820 0.00777 1.96503 A16 1.40838 0.02752 0.00000 0.06685 0.06622 1.47460 A17 1.90215 -0.03847 0.00000 -0.05361 -0.05356 1.84859 A18 1.90286 0.00592 0.00000 0.00863 0.00902 1.91188 A19 2.08408 -0.00581 0.00000 -0.01128 -0.01012 2.07397 A20 2.10475 -0.00430 0.00000 -0.00995 -0.01087 2.09388 A21 1.95723 0.01171 0.00000 0.00823 0.00781 1.96504 A22 2.18325 0.03324 0.00000 0.02482 0.02467 2.20792 A23 2.05363 -0.01791 0.00000 -0.01579 -0.01613 2.03750 A24 2.04616 -0.01567 0.00000 -0.00973 -0.01008 2.03608 A25 1.47821 0.03425 0.00000 0.04026 0.03965 1.51786 A26 1.91502 -0.03826 0.00000 -0.05499 -0.05492 1.86010 A27 1.74280 0.00884 0.00000 0.00625 0.00648 1.74928 A28 2.08023 -0.00603 0.00000 -0.00456 -0.00381 2.07642 A29 2.10064 -0.00414 0.00000 -0.00222 -0.00254 2.09809 A30 2.00290 0.00727 0.00000 0.01020 0.00987 2.01278 D1 -1.83518 0.05064 0.00000 0.10715 0.10734 -1.72784 D2 1.28764 0.02784 0.00000 0.06126 0.06122 1.34886 D3 2.73029 0.02064 0.00000 0.07664 0.07692 2.80721 D4 -0.43007 -0.00217 0.00000 0.03075 0.03079 -0.39928 D5 0.07666 0.02528 0.00000 0.06602 0.06609 0.14275 D6 -3.08371 0.00248 0.00000 0.02013 0.01997 -3.06374 D7 0.00063 -0.00001 0.00000 0.00004 0.00003 0.00067 D8 2.08009 0.00227 0.00000 0.00446 0.00379 2.08388 D9 -2.09266 -0.00078 0.00000 -0.00358 -0.00394 -2.09660 D10 2.09336 0.00082 0.00000 0.00373 0.00409 2.09745 D11 -2.11036 0.00310 0.00000 0.00816 0.00784 -2.10252 D12 0.00007 0.00005 0.00000 0.00011 0.00011 0.00019 D13 -2.07875 -0.00230 0.00000 -0.00445 -0.00377 -2.08252 D14 0.00072 -0.00003 0.00000 -0.00002 -0.00002 0.00070 D15 2.11115 -0.00308 0.00000 -0.00806 -0.00775 2.10341 D16 1.80213 -0.05327 0.00000 -0.09369 -0.09385 1.70827 D17 -0.05940 -0.02383 0.00000 -0.06811 -0.06806 -0.12747 D18 -2.61848 -0.03078 0.00000 -0.04571 -0.04605 -2.66453 D19 -1.32062 -0.03039 0.00000 -0.04768 -0.04774 -1.36837 D20 3.10103 -0.00096 0.00000 -0.02210 -0.02196 3.07908 D21 0.54195 -0.00791 0.00000 0.00030 0.00006 0.54201 D22 0.00010 0.00000 0.00000 0.00004 0.00004 0.00014 D23 -2.05981 -0.00228 0.00000 -0.00839 -0.00722 -2.06703 D24 2.08187 0.00383 0.00000 0.00985 0.01071 2.09258 D25 2.06043 0.00223 0.00000 0.00836 0.00720 2.06763 D26 0.00053 -0.00005 0.00000 -0.00007 -0.00007 0.00046 D27 -2.14098 0.00606 0.00000 0.01817 0.01787 -2.12312 D28 -2.08234 -0.00383 0.00000 -0.00986 -0.01072 -2.09306 D29 2.14093 -0.00610 0.00000 -0.01828 -0.01798 2.12295 D30 -0.00058 0.00001 0.00000 -0.00005 -0.00005 -0.00063 D31 -1.80244 0.05314 0.00000 0.09350 0.09366 -1.70878 D32 1.32062 0.03032 0.00000 0.04757 0.04764 1.36826 D33 0.05847 0.02383 0.00000 0.06804 0.06799 0.12646 D34 -3.10166 0.00101 0.00000 0.02211 0.02197 -3.07969 D35 2.61898 0.03066 0.00000 0.04556 0.04589 2.66488 D36 -0.54114 0.00784 0.00000 -0.00037 -0.00013 -0.54127 D37 1.83733 -0.05068 0.00000 -0.10714 -0.10733 1.73000 D38 -0.07650 -0.02525 0.00000 -0.06599 -0.06607 -0.14257 D39 -2.72972 -0.02059 0.00000 -0.07660 -0.07688 -2.80660 D40 -1.28580 -0.02792 0.00000 -0.06133 -0.06129 -1.34709 D41 3.08355 -0.00249 0.00000 -0.02018 -0.02002 3.06353 D42 0.43033 0.00216 0.00000 -0.03079 -0.03084 0.39950 Item Value Threshold Converged? Maximum Force 0.082281 0.000450 NO RMS Force 0.025635 0.000300 NO Maximum Displacement 0.352569 0.001800 NO RMS Displacement 0.070848 0.001200 NO Predicted change in Energy=-8.357019D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.110634 -1.638475 -2.005405 2 6 0 0.049891 -0.909424 -2.294962 3 6 0 0.110021 0.402983 -2.734567 4 6 0 0.545600 0.957588 -0.268416 5 6 0 0.441234 -0.411135 -0.080585 6 6 0 -0.693491 -1.108653 0.353794 7 1 0 -1.079763 -2.715237 -1.970429 8 1 0 0.983066 -1.397022 -2.104676 9 1 0 1.294271 -0.999893 -0.345921 10 1 0 -1.548837 -0.550718 0.699648 11 1 0 -0.596952 -2.102683 0.758972 12 1 0 -2.070334 -1.212390 -2.250232 13 1 0 -0.807748 0.907137 -2.992289 14 1 0 0.945100 0.733186 -3.330389 15 1 0 -0.271903 1.588832 0.041593 16 1 0 1.502986 1.442816 -0.171690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400777 0.000000 3 C 2.487815 1.385381 0.000000 4 C 3.535504 2.799705 2.564999 0.000000 5 C 2.760360 2.303238 2.795730 1.385487 0.000000 6 C 2.453679 2.758299 3.531097 2.488342 1.401006 7 H 1.077772 2.154623 3.423856 4.362144 3.345718 8 H 2.109913 1.069942 2.097377 3.017850 2.315707 9 H 2.990860 2.314180 3.012664 2.097200 1.069912 10 H 2.948313 3.413545 3.931309 2.756592 2.142109 11 H 2.849761 3.341973 4.356947 3.424356 2.154999 12 H 1.078199 2.142228 2.756439 3.934401 3.414286 13 H 2.746966 2.126430 1.078375 3.041970 3.431591 14 H 3.406816 2.138148 1.077680 3.096068 3.482036 15 H 3.912695 3.435742 3.042888 1.078372 2.126819 16 H 4.437102 3.486087 3.096764 1.077678 2.138399 6 7 8 9 10 6 C 0.000000 7 H 2.851724 0.000000 8 H 2.989661 2.451729 0.000000 9 H 2.110125 3.349249 1.829695 0.000000 10 H 1.078204 3.469075 3.871821 3.062391 0.000000 11 H 1.077768 2.838654 3.345877 2.452277 1.821592 12 H 2.947441 1.821557 3.062437 3.871967 3.067828 13 H 3.908035 3.773564 3.050250 3.880531 4.037940 14 H 4.432894 4.223882 2.457967 3.468795 4.910125 15 H 2.748023 4.819324 3.885453 3.050339 2.577066 16 H 3.407438 5.214926 3.474397 2.457792 3.747936 11 12 13 14 15 11 H 0.000000 12 H 3.466812 0.000000 13 H 4.814085 2.576270 0.000000 14 H 5.209890 3.747645 1.793613 0.000000 15 H 3.774596 4.041493 3.155358 3.685579 0.000000 16 H 4.224504 4.913153 3.685407 3.285148 1.793612 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235512 1.237518 -0.193557 2 6 0 -1.151911 -0.016518 0.424973 3 6 0 -1.273419 -1.250008 -0.193912 4 6 0 1.291536 -1.235094 -0.193887 5 6 0 1.151290 -0.003493 0.425035 6 6 0 1.218123 1.252164 -0.192765 7 1 0 -1.434595 2.119247 0.393396 8 1 0 -0.915892 -0.022243 1.468543 9 1 0 0.913781 -0.013213 1.468206 10 1 0 1.525708 1.310845 -1.224497 11 1 0 1.404007 2.136422 0.394704 12 1 0 -1.542060 1.291828 -1.225832 13 1 0 -1.567849 -1.284308 -1.230747 14 1 0 -1.628142 -2.100106 0.365463 15 1 0 1.587453 -1.265474 -1.230419 16 1 0 1.656947 -2.080404 0.365859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3562627 3.4731342 2.2238953 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0558628405 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\new_boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001262 0.000011 0.003650 Ang= 0.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724085. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.527039896 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019447827 0.020786930 0.005720736 2 6 -0.026491630 -0.005515192 -0.067220446 3 6 -0.012928906 -0.029316460 -0.004468242 4 6 -0.008690341 -0.024092227 0.019998693 5 6 -0.002683601 0.024778450 0.068138030 6 6 0.014989673 0.015154954 -0.019742157 7 1 0.003010245 0.004645717 0.008257167 8 1 -0.000050520 -0.005032681 -0.013355616 9 1 0.004694470 0.000973492 0.013450914 10 1 0.000418006 -0.001877289 -0.005310431 11 1 -0.000143904 0.000619133 -0.009878773 12 1 0.002297289 0.000487467 0.005130700 13 1 0.000207086 0.000950364 0.007624826 14 1 0.007436619 0.004059206 0.017902047 15 1 -0.002374768 -0.002338026 -0.006925664 16 1 0.000862454 -0.004283838 -0.019321784 ------------------------------------------------------------------- Cartesian Forces: Max 0.068138030 RMS 0.018186209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032637941 RMS 0.011860003 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.15331 0.00675 0.01822 0.01931 0.02022 Eigenvalues --- 0.02912 0.03284 0.04376 0.05170 0.05445 Eigenvalues --- 0.05671 0.05714 0.05985 0.07058 0.07241 Eigenvalues --- 0.07730 0.07891 0.07928 0.08251 0.08313 Eigenvalues --- 0.08458 0.10242 0.12239 0.15898 0.15968 Eigenvalues --- 0.16125 0.17728 0.31773 0.35929 0.36029 Eigenvalues --- 0.36030 0.36030 0.36044 0.36056 0.36058 Eigenvalues --- 0.36058 0.36092 0.36369 0.39117 0.39278 Eigenvalues --- 0.41621 0.487371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D39 D4 1 0.58073 -0.57607 -0.16718 0.16715 -0.16658 D42 D18 D21 D35 D36 1 0.16657 -0.16487 -0.16465 0.16458 0.16434 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06486 0.06486 0.01142 -0.15331 2 R2 -0.57607 -0.57607 0.00001 0.00675 3 R3 0.00410 0.00410 0.00001 0.01822 4 R4 0.00341 0.00341 0.00004 0.01931 5 R5 -0.06453 -0.06453 -0.00174 0.02022 6 R6 0.00007 0.00007 -0.01755 0.02912 7 R7 0.58073 0.58073 -0.00008 0.03284 8 R8 -0.00338 -0.00338 -0.00003 0.04376 9 R9 -0.00406 -0.00406 -0.01141 0.05170 10 R10 -0.06457 -0.06457 0.00048 0.05445 11 R11 -0.00338 -0.00338 -0.00466 0.05671 12 R12 -0.00406 -0.00406 0.00033 0.05714 13 R13 0.06480 0.06480 -0.00173 0.05985 14 R14 0.00007 0.00007 0.00118 0.07058 15 R15 0.00341 0.00341 0.00003 0.07241 16 R16 0.00410 0.00410 -0.00012 0.07730 17 A1 0.11228 0.11228 -0.00336 0.07891 18 A2 -0.02658 -0.02658 0.00388 0.07928 19 A3 -0.02546 -0.02546 -0.00037 0.08251 20 A4 0.04073 0.04073 0.00007 0.08313 21 A5 0.00816 0.00816 -0.00852 0.08458 22 A6 -0.02278 -0.02278 -0.00002 0.10242 23 A7 -0.00033 -0.00033 0.00006 0.12239 24 A8 -0.01249 -0.01249 0.01012 0.15898 25 A9 0.01283 0.01283 0.00040 0.15968 26 A10 -0.11275 -0.11275 0.01734 0.16125 27 A11 0.02618 0.02618 -0.00011 0.17728 28 A12 0.03962 0.03962 0.01372 0.31773 29 A13 -0.00817 -0.00817 -0.00181 0.35929 30 A14 -0.04121 -0.04121 -0.00185 0.36029 31 A15 0.02776 0.02776 0.00000 0.36030 32 A16 -0.11120 -0.11120 0.00000 0.36030 33 A17 -0.00859 -0.00859 0.00081 0.36044 34 A18 -0.04163 -0.04163 -0.00092 0.36056 35 A19 0.02592 0.02592 -0.00002 0.36058 36 A20 0.03922 0.03922 -0.00001 0.36058 37 A21 0.02778 0.02778 -0.00314 0.36092 38 A22 -0.00036 -0.00036 0.00000 0.36369 39 A23 0.01285 0.01285 0.00295 0.39117 40 A24 -0.01248 -0.01248 -0.00009 0.39278 41 A25 0.11177 0.11177 -0.00010 0.41621 42 A26 0.00782 0.00782 -0.04332 0.48737 43 A27 0.04155 0.04155 0.000001000.00000 44 A28 -0.02545 -0.02545 0.000001000.00000 45 A29 -0.02665 -0.02665 0.000001000.00000 46 A30 -0.02279 -0.02279 0.000001000.00000 47 D1 -0.05604 -0.05604 0.000001000.00000 48 D2 -0.05544 -0.05544 0.000001000.00000 49 D3 -0.16718 -0.16718 0.000001000.00000 50 D4 -0.16658 -0.16658 0.000001000.00000 51 D5 0.01369 0.01369 0.000001000.00000 52 D6 0.01429 0.01429 0.000001000.00000 53 D7 -0.00029 -0.00029 0.000001000.00000 54 D8 0.00869 0.00869 0.000001000.00000 55 D9 0.00512 0.00512 0.000001000.00000 56 D10 -0.00543 -0.00543 0.000001000.00000 57 D11 0.00356 0.00356 0.000001000.00000 58 D12 -0.00002 -0.00002 0.000001000.00000 59 D13 -0.00922 -0.00922 0.000001000.00000 60 D14 -0.00023 -0.00023 0.000001000.00000 61 D15 -0.00381 -0.00381 0.000001000.00000 62 D16 -0.05606 -0.05606 0.000001000.00000 63 D17 0.01327 0.01327 0.000001000.00000 64 D18 -0.16487 -0.16487 0.000001000.00000 65 D19 -0.05584 -0.05584 0.000001000.00000 66 D20 0.01350 0.01350 0.000001000.00000 67 D21 -0.16465 -0.16465 0.000001000.00000 68 D22 -0.00004 -0.00004 0.000001000.00000 69 D23 0.00362 0.00362 0.000001000.00000 70 D24 -0.00148 -0.00148 0.000001000.00000 71 D25 -0.00391 -0.00391 0.000001000.00000 72 D26 -0.00025 -0.00025 0.000001000.00000 73 D27 -0.00535 -0.00535 0.000001000.00000 74 D28 0.00173 0.00173 0.000001000.00000 75 D29 0.00539 0.00539 0.000001000.00000 76 D30 0.00029 0.00029 0.000001000.00000 77 D31 0.05609 0.05609 0.000001000.00000 78 D32 0.05585 0.05585 0.000001000.00000 79 D33 -0.01295 -0.01295 0.000001000.00000 80 D34 -0.01319 -0.01319 0.000001000.00000 81 D35 0.16458 0.16458 0.000001000.00000 82 D36 0.16434 0.16434 0.000001000.00000 83 D37 0.05530 0.05530 0.000001000.00000 84 D38 -0.01368 -0.01368 0.000001000.00000 85 D39 0.16715 0.16715 0.000001000.00000 86 D40 0.05472 0.05472 0.000001000.00000 87 D41 -0.01426 -0.01426 0.000001000.00000 88 D42 0.16657 0.16657 0.000001000.00000 RFO step: Lambda0=8.456607052D-04 Lambda=-1.66863368D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05846486 RMS(Int)= 0.00296047 Iteration 2 RMS(Cart)= 0.00314489 RMS(Int)= 0.00117821 Iteration 3 RMS(Cart)= 0.00001405 RMS(Int)= 0.00117816 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00117816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64708 -0.03090 0.00000 -0.02992 -0.02992 2.61716 R2 4.63678 0.01644 0.00000 0.00281 0.00262 4.63940 R3 2.03669 -0.00429 0.00000 -0.00678 -0.00678 2.02992 R4 2.03750 -0.00302 0.00000 -0.00404 -0.00404 2.03346 R5 2.61799 -0.03239 0.00000 -0.02132 -0.02133 2.59667 R6 2.02190 -0.00013 0.00000 0.01604 0.01604 2.03793 R7 4.84714 0.02554 0.00000 -0.10993 -0.10974 4.73741 R8 2.03783 -0.00155 0.00000 -0.00140 -0.00140 2.03643 R9 2.03652 -0.00289 0.00000 -0.00403 -0.00403 2.03249 R10 2.61819 -0.03264 0.00000 -0.02143 -0.02143 2.59676 R11 2.03783 -0.00156 0.00000 -0.00141 -0.00141 2.03642 R12 2.03652 -0.00290 0.00000 -0.00404 -0.00404 2.03248 R13 2.64752 -0.03103 0.00000 -0.03031 -0.03029 2.61722 R14 2.02184 -0.00013 0.00000 0.01610 0.01610 2.03794 R15 2.03751 -0.00301 0.00000 -0.00402 -0.00402 2.03349 R16 2.03669 -0.00430 0.00000 -0.00680 -0.00680 2.02989 A1 1.51629 0.01386 0.00000 0.03637 0.03931 1.55560 A2 2.09781 -0.00178 0.00000 0.00432 0.00434 2.10215 A3 2.07695 -0.00102 0.00000 0.01046 0.01035 2.08730 A4 1.75143 0.00164 0.00000 -0.04780 -0.04928 1.70215 A5 1.85909 -0.01834 0.00000 -0.04604 -0.04732 1.81177 A6 2.01272 0.00386 0.00000 0.01178 0.00980 2.02252 A7 2.20756 0.00331 0.00000 -0.04713 -0.04848 2.15908 A8 2.03603 -0.00237 0.00000 0.02025 0.01917 2.05520 A9 2.03790 -0.00165 0.00000 0.02201 0.02081 2.05870 A10 1.47778 0.01156 0.00000 0.05766 0.06053 1.53831 A11 2.07349 -0.00124 0.00000 0.00910 0.00954 2.08303 A12 2.09362 -0.00105 0.00000 0.00806 0.00868 2.10230 A13 1.84754 -0.01904 0.00000 -0.05113 -0.05233 1.79520 A14 1.91105 -0.00227 0.00000 -0.06449 -0.06693 1.84412 A15 1.96503 0.00735 0.00000 0.01688 0.01383 1.97886 A16 1.47460 0.01183 0.00000 0.05838 0.06125 1.53584 A17 1.84859 -0.01907 0.00000 -0.05114 -0.05234 1.79625 A18 1.91188 -0.00239 0.00000 -0.06469 -0.06716 1.84473 A19 2.07397 -0.00135 0.00000 0.00892 0.00937 2.08334 A20 2.09388 -0.00110 0.00000 0.00791 0.00857 2.10245 A21 1.96504 0.00741 0.00000 0.01687 0.01381 1.97885 A22 2.20792 0.00332 0.00000 -0.04723 -0.04858 2.15935 A23 2.03750 -0.00168 0.00000 0.02230 0.02109 2.05860 A24 2.03608 -0.00235 0.00000 0.02008 0.01901 2.05509 A25 1.51786 0.01371 0.00000 0.03570 0.03867 1.55654 A26 1.86010 -0.01834 0.00000 -0.04608 -0.04736 1.81274 A27 1.74928 0.00177 0.00000 -0.04734 -0.04882 1.70046 A28 2.07642 -0.00094 0.00000 0.01083 0.01072 2.08713 A29 2.09809 -0.00181 0.00000 0.00403 0.00403 2.10212 A30 2.01278 0.00382 0.00000 0.01180 0.00985 2.02263 D1 -1.72784 0.02453 0.00000 0.10816 0.10759 -1.62024 D2 1.34886 0.01090 0.00000 0.01595 0.01610 1.36497 D3 2.80721 0.01466 0.00000 0.14216 0.14144 2.94865 D4 -0.39928 0.00103 0.00000 0.04995 0.04995 -0.34933 D5 0.14275 0.01115 0.00000 0.07693 0.07690 0.21965 D6 -3.06374 -0.00248 0.00000 -0.01527 -0.01459 -3.07833 D7 0.00067 -0.00004 0.00000 -0.00022 -0.00022 0.00044 D8 2.08388 0.00130 0.00000 0.01736 0.01678 2.10067 D9 -2.09660 -0.00071 0.00000 -0.00861 -0.00796 -2.10456 D10 2.09745 0.00071 0.00000 0.00866 0.00799 2.10544 D11 -2.10252 0.00204 0.00000 0.02624 0.02500 -2.07752 D12 0.00019 0.00004 0.00000 0.00027 0.00025 0.00044 D13 -2.08252 -0.00135 0.00000 -0.01764 -0.01706 -2.09958 D14 0.00070 -0.00002 0.00000 -0.00007 -0.00005 0.00065 D15 2.10341 -0.00202 0.00000 -0.02603 -0.02480 2.07861 D16 1.70827 -0.02564 0.00000 -0.09892 -0.09757 1.61070 D17 -0.12747 -0.01011 0.00000 -0.07237 -0.07206 -0.19953 D18 -2.66453 -0.02169 0.00000 -0.13947 -0.13855 -2.80308 D19 -1.36837 -0.01197 0.00000 -0.00656 -0.00585 -1.37422 D20 3.07908 0.00356 0.00000 0.01998 0.01966 3.09874 D21 0.54201 -0.00803 0.00000 -0.04711 -0.04683 0.49519 D22 0.00014 -0.00002 0.00000 -0.00002 -0.00002 0.00012 D23 -2.06703 -0.00098 0.00000 -0.02290 -0.02196 -2.08898 D24 2.09258 0.00278 0.00000 0.02308 0.02179 2.11437 D25 2.06763 0.00093 0.00000 0.02272 0.02179 2.08942 D26 0.00046 -0.00003 0.00000 -0.00016 -0.00015 0.00031 D27 -2.12312 0.00373 0.00000 0.04582 0.04359 -2.07952 D28 -2.09306 -0.00278 0.00000 -0.02285 -0.02158 -2.11464 D29 2.12295 -0.00374 0.00000 -0.04573 -0.04351 2.07944 D30 -0.00063 0.00002 0.00000 0.00024 0.00023 -0.00040 D31 -1.70878 0.02555 0.00000 0.09877 0.09741 -1.61137 D32 1.36826 0.01191 0.00000 0.00641 0.00567 1.37393 D33 0.12646 0.01013 0.00000 0.07254 0.07223 0.19869 D34 -3.07969 -0.00351 0.00000 -0.01982 -0.01950 -3.09919 D35 2.66488 0.02161 0.00000 0.13922 0.13830 2.80318 D36 -0.54127 0.00796 0.00000 0.04686 0.04656 -0.49471 D37 1.73000 -0.02459 0.00000 -0.10844 -0.10787 1.62212 D38 -0.14257 -0.01113 0.00000 -0.07687 -0.07684 -0.21941 D39 -2.80660 -0.01465 0.00000 -0.14230 -0.14157 -2.94818 D40 -1.34709 -0.01098 0.00000 -0.01622 -0.01638 -1.36347 D41 3.06353 0.00248 0.00000 0.01535 0.01466 3.07819 D42 0.39950 -0.00104 0.00000 -0.05007 -0.05008 0.34942 Item Value Threshold Converged? Maximum Force 0.032638 0.000450 NO RMS Force 0.011860 0.000300 NO Maximum Displacement 0.185013 0.001800 NO RMS Displacement 0.059696 0.001200 NO Predicted change in Energy=-2.560589D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095793 -1.618486 -2.012978 2 6 0 0.065744 -0.942746 -2.348052 3 6 0 0.101072 0.385279 -2.699111 4 6 0 0.526599 0.926895 -0.288661 5 6 0 0.475714 -0.421097 -0.026736 6 6 0 -0.678614 -1.088575 0.347638 7 1 0 -1.095181 -2.688569 -1.919197 8 1 0 1.004727 -1.448918 -2.189598 9 1 0 1.345825 -1.014341 -0.259084 10 1 0 -1.546401 -0.524743 0.642563 11 1 0 -0.630026 -2.098536 0.710215 12 1 0 -2.050923 -1.165046 -2.213052 13 1 0 -0.822198 0.902757 -2.901799 14 1 0 0.941379 0.784227 -3.239044 15 1 0 -0.315031 1.547821 -0.029063 16 1 0 1.465616 1.450988 -0.269594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384943 0.000000 3 C 2.432763 1.374096 0.000000 4 C 3.476260 2.819403 2.506928 0.000000 5 C 2.801523 2.414270 2.816414 1.374145 0.000000 6 C 2.455067 2.800371 3.473159 2.433009 1.384975 7 H 1.074185 2.139991 3.389370 4.284903 3.345228 8 H 2.114741 1.078428 2.107243 3.080041 2.452396 9 H 3.066372 2.451025 3.076050 2.107226 1.078433 10 H 2.907098 3.423085 3.835243 2.696619 2.132522 11 H 2.804134 3.342595 4.281045 3.389508 2.139990 12 H 1.076063 2.132585 2.696450 3.837071 3.423059 13 H 2.687289 2.121546 1.077633 2.940804 3.420988 14 H 3.380287 2.131441 1.075548 2.982810 3.462453 15 H 3.817199 3.424269 2.941734 1.077627 2.121773 16 H 4.361407 3.465485 2.983332 1.075542 2.131569 6 7 8 9 10 6 C 0.000000 7 H 2.805717 0.000000 8 H 3.066113 2.453460 0.000000 9 H 2.114705 3.393748 2.008007 0.000000 10 H 1.076076 3.383542 3.922179 3.068818 0.000000 11 H 1.074171 2.734651 3.391657 2.453367 1.822401 12 H 2.906237 1.822338 3.068897 3.921556 2.969691 13 H 3.813773 3.733316 3.061905 3.919125 3.889052 14 H 4.358447 4.236731 2.468256 3.504082 4.792632 15 H 2.687876 4.704066 3.923024 3.062029 2.502573 16 H 3.380544 5.139533 3.508317 2.468260 3.715883 11 12 13 14 15 11 H 0.000000 12 H 3.381692 0.000000 13 H 4.700142 2.501988 0.000000 14 H 5.135785 3.715669 1.799441 0.000000 15 H 3.733855 3.891371 2.987631 3.530669 0.000000 16 H 4.236846 4.794445 3.530319 3.088208 1.799426 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232911 1.212220 -0.201342 2 6 0 -1.207497 -0.009781 0.449913 3 6 0 -1.247702 -1.220497 -0.198695 4 6 0 1.259209 -1.211354 -0.198636 5 6 0 1.206758 -0.001115 0.450091 6 6 0 1.222138 1.221371 -0.200637 7 1 0 -1.377153 2.121249 0.352495 8 1 0 -1.005137 -0.010215 1.509185 9 1 0 1.002859 -0.003699 1.509070 10 1 0 1.480098 1.264375 -1.244451 11 1 0 1.357478 2.131388 0.353797 12 1 0 -1.489569 1.252640 -1.245566 13 1 0 -1.487378 -1.249346 -1.248941 14 1 0 -1.534792 -2.112485 0.329264 15 1 0 1.500232 -1.238114 -1.248622 16 1 0 1.553394 -2.100856 0.329599 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4530692 3.4498395 2.2583534 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9343292187 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\new_boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001009 0.000004 0.001170 Ang= 0.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.554999925 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015580038 0.008590214 0.007858572 2 6 -0.021136852 -0.008371733 -0.040662549 3 6 -0.001582913 -0.007573495 -0.001410395 4 6 -0.000532253 -0.006389902 0.004732911 5 6 -0.006035278 0.010802458 0.044989497 6 6 0.011476527 0.003388345 -0.015250381 7 1 0.001349530 0.001982046 0.005163417 8 1 -0.004420998 -0.001049819 -0.010565843 9 1 -0.000636159 0.003769779 0.010858883 10 1 0.000000075 -0.001251111 -0.004176857 11 1 -0.000547762 -0.000424047 -0.005608166 12 1 0.001466037 0.000607880 0.004047960 13 1 0.000525496 -0.000264838 0.005985878 14 1 0.005356774 0.002507012 0.013097260 15 1 -0.001453392 -0.002776259 -0.005139063 16 1 0.000591131 -0.003546530 -0.013921124 ------------------------------------------------------------------- Cartesian Forces: Max 0.044989497 RMS 0.011254269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018370122 RMS 0.007575910 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.19641 0.00644 0.01146 0.01816 0.01964 Eigenvalues --- 0.02204 0.03472 0.04505 0.05417 0.05711 Eigenvalues --- 0.05747 0.05938 0.06368 0.07215 0.07293 Eigenvalues --- 0.07646 0.07817 0.08096 0.08119 0.08286 Eigenvalues --- 0.08454 0.09970 0.12600 0.15768 0.15790 Eigenvalues --- 0.16084 0.17604 0.31738 0.36024 0.36030 Eigenvalues --- 0.36030 0.36031 0.36056 0.36058 0.36058 Eigenvalues --- 0.36062 0.36369 0.38446 0.39350 0.39973 Eigenvalues --- 0.41505 0.486621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.57010 -0.56050 -0.18561 -0.18550 0.17626 R10 D18 D35 D21 D36 1 0.17584 0.14667 -0.14609 0.13801 -0.13786 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06403 -0.18561 -0.00106 -0.19641 2 R2 -0.57318 0.57010 0.00002 0.00644 3 R3 0.00396 0.00102 -0.03382 0.01146 4 R4 0.00331 0.00104 -0.00001 0.01816 5 R5 -0.06545 0.17626 0.00012 0.01964 6 R6 0.00003 -0.01672 -0.01223 0.02204 7 R7 0.58284 -0.56050 -0.00004 0.03472 8 R8 -0.00344 -0.00096 -0.00003 0.04505 9 R9 -0.00417 0.00223 -0.01722 0.05417 10 R10 -0.06552 0.17584 0.00156 0.05711 11 R11 -0.00344 -0.00097 0.00017 0.05747 12 R12 -0.00417 0.00220 0.00012 0.05938 13 R13 0.06396 -0.18550 0.00022 0.06368 14 R14 0.00003 -0.01685 0.00158 0.07215 15 R15 0.00331 0.00104 0.00000 0.07293 16 R16 0.00396 0.00102 -0.00009 0.07646 17 A1 0.11347 -0.11194 0.00853 0.07817 18 A2 -0.02326 0.02014 0.00008 0.08096 19 A3 -0.02205 0.02666 -0.00052 0.08119 20 A4 0.03685 0.00467 -0.00386 0.08286 21 A5 0.00784 -0.02138 -0.00450 0.08454 22 A6 -0.01857 0.00556 -0.00003 0.09970 23 A7 -0.00024 0.03907 0.00008 0.12600 24 A8 -0.01264 -0.02134 0.01091 0.15768 25 A9 0.01266 -0.01632 0.00180 0.15790 26 A10 -0.11056 0.10879 0.02015 0.16084 27 A11 0.02329 -0.03071 -0.00007 0.17604 28 A12 0.03611 -0.03235 0.02080 0.31738 29 A13 -0.01157 0.00413 -0.00310 0.36024 30 A14 -0.03781 0.01807 0.00000 0.36030 31 A15 0.02348 -0.00602 0.00000 0.36030 32 A16 -0.10903 0.10821 -0.00046 0.36031 33 A17 -0.01201 0.00409 -0.00061 0.36056 34 A18 -0.03825 0.01816 -0.00001 0.36058 35 A19 0.02309 -0.03067 0.00000 0.36058 36 A20 0.03582 -0.03201 -0.00265 0.36062 37 A21 0.02347 -0.00601 0.00000 0.36369 38 A22 -0.00032 0.03933 -0.01268 0.38446 39 A23 0.01270 -0.01687 0.00040 0.39350 40 A24 -0.01260 -0.02110 -0.00465 0.39973 41 A25 0.11292 -0.11152 -0.00008 0.41505 42 A26 0.00748 -0.02113 -0.04675 0.48662 43 A27 0.03774 0.00386 0.000001000.00000 44 A28 -0.02202 0.02650 0.000001000.00000 45 A29 -0.02333 0.02035 0.000001000.00000 46 A30 -0.01856 0.00561 0.000001000.00000 47 D1 -0.05675 0.05391 0.000001000.00000 48 D2 -0.05736 0.06295 0.000001000.00000 49 D3 -0.16509 0.11331 0.000001000.00000 50 D4 -0.16570 0.12236 0.000001000.00000 51 D5 0.01560 -0.03258 0.000001000.00000 52 D6 0.01499 -0.02354 0.000001000.00000 53 D7 -0.00028 0.00026 0.000001000.00000 54 D8 0.00917 -0.00589 0.000001000.00000 55 D9 0.00485 -0.00457 0.000001000.00000 56 D10 -0.00515 0.00472 0.000001000.00000 57 D11 0.00429 -0.00143 0.000001000.00000 58 D12 -0.00002 -0.00011 0.000001000.00000 59 D13 -0.00969 0.00617 0.000001000.00000 60 D14 -0.00024 0.00002 0.000001000.00000 61 D15 -0.00455 0.00133 0.000001000.00000 62 D16 -0.06279 0.06446 0.000001000.00000 63 D17 0.01124 0.00078 0.000001000.00000 64 D18 -0.16860 0.14667 0.000001000.00000 65 D19 -0.06006 0.05581 0.000001000.00000 66 D20 0.01396 -0.00787 0.000001000.00000 67 D21 -0.16587 0.13801 0.000001000.00000 68 D22 -0.00005 -0.00012 0.000001000.00000 69 D23 0.00387 0.00469 0.000001000.00000 70 D24 -0.00097 0.00196 0.000001000.00000 71 D25 -0.00414 -0.00479 0.000001000.00000 72 D26 -0.00022 0.00002 0.000001000.00000 73 D27 -0.00506 -0.00271 0.000001000.00000 74 D28 0.00117 -0.00213 0.000001000.00000 75 D29 0.00509 0.00267 0.000001000.00000 76 D30 0.00025 -0.00006 0.000001000.00000 77 D31 0.06282 -0.06406 0.000001000.00000 78 D32 0.06007 -0.05582 0.000001000.00000 79 D33 -0.01090 -0.00070 0.000001000.00000 80 D34 -0.01365 0.00754 0.000001000.00000 81 D35 0.16829 -0.14609 0.000001000.00000 82 D36 0.16554 -0.13786 0.000001000.00000 83 D37 0.05600 -0.05393 0.000001000.00000 84 D38 -0.01561 0.03203 0.000001000.00000 85 D39 0.16503 -0.11400 0.000001000.00000 86 D40 0.05664 -0.06248 0.000001000.00000 87 D41 -0.01497 0.02347 0.000001000.00000 88 D42 0.16567 -0.12256 0.000001000.00000 RFO step: Lambda0=5.688289676D-06 Lambda=-3.82055197D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.07338688 RMS(Int)= 0.00333721 Iteration 2 RMS(Cart)= 0.00407675 RMS(Int)= 0.00124908 Iteration 3 RMS(Cart)= 0.00001765 RMS(Int)= 0.00124900 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00124900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61716 -0.01683 0.00000 -0.01041 -0.01041 2.60675 R2 4.63940 0.00800 0.00000 -0.09879 -0.09864 4.54076 R3 2.02992 -0.00152 0.00000 -0.00193 -0.00193 2.02799 R4 2.03346 -0.00180 0.00000 -0.00394 -0.00394 2.02952 R5 2.59667 -0.00991 0.00000 0.00344 0.00343 2.60010 R6 2.03793 -0.00491 0.00000 -0.00505 -0.00505 2.03288 R7 4.73741 0.00911 0.00000 -0.15966 -0.15981 4.57760 R8 2.03643 -0.00170 0.00000 -0.00465 -0.00465 2.03178 R9 2.03249 -0.00146 0.00000 -0.00271 -0.00271 2.02979 R10 2.59676 -0.01005 0.00000 0.00350 0.00350 2.60026 R11 2.03642 -0.00170 0.00000 -0.00464 -0.00464 2.03178 R12 2.03248 -0.00146 0.00000 -0.00269 -0.00269 2.02979 R13 2.61722 -0.01686 0.00000 -0.01056 -0.01055 2.60668 R14 2.03794 -0.00493 0.00000 -0.00505 -0.00505 2.03289 R15 2.03349 -0.00180 0.00000 -0.00397 -0.00397 2.02952 R16 2.02989 -0.00152 0.00000 -0.00190 -0.00190 2.02799 A1 1.55560 0.01010 0.00000 0.05945 0.06127 1.61687 A2 2.10215 -0.00055 0.00000 0.00870 0.00868 2.11083 A3 2.08730 -0.00071 0.00000 -0.00106 -0.00010 2.08720 A4 1.70215 0.00189 0.00000 -0.02381 -0.02522 1.67693 A5 1.81177 -0.01416 0.00000 -0.07303 -0.07380 1.73798 A6 2.02252 0.00198 0.00000 0.00696 0.00514 2.02766 A7 2.15908 0.00543 0.00000 -0.02298 -0.02392 2.13516 A8 2.05520 -0.00358 0.00000 0.00552 0.00439 2.05960 A9 2.05870 -0.00307 0.00000 0.00612 0.00495 2.06366 A10 1.53831 0.00976 0.00000 0.07079 0.07230 1.61061 A11 2.08303 -0.00112 0.00000 -0.00008 0.00113 2.08416 A12 2.10230 -0.00049 0.00000 0.01171 0.01270 2.11500 A13 1.79520 -0.01454 0.00000 -0.07711 -0.07806 1.71714 A14 1.84412 -0.00252 0.00000 -0.06631 -0.06803 1.77609 A15 1.97886 0.00493 0.00000 0.02399 0.01941 1.99827 A16 1.53584 0.00997 0.00000 0.07185 0.07338 1.60923 A17 1.79625 -0.01458 0.00000 -0.07724 -0.07821 1.71804 A18 1.84473 -0.00262 0.00000 -0.06672 -0.06847 1.77626 A19 2.08334 -0.00120 0.00000 -0.00036 0.00088 2.08421 A20 2.10245 -0.00050 0.00000 0.01158 0.01260 2.11505 A21 1.97885 0.00498 0.00000 0.02407 0.01947 1.99832 A22 2.15935 0.00545 0.00000 -0.02298 -0.02394 2.13541 A23 2.05860 -0.00311 0.00000 0.00620 0.00503 2.06363 A24 2.05509 -0.00355 0.00000 0.00545 0.00434 2.05943 A25 1.55654 0.00996 0.00000 0.05855 0.06038 1.61692 A26 1.81274 -0.01417 0.00000 -0.07321 -0.07397 1.73877 A27 1.70046 0.00201 0.00000 -0.02306 -0.02446 1.67600 A28 2.08713 -0.00065 0.00000 -0.00072 0.00020 2.08734 A29 2.10212 -0.00056 0.00000 0.00860 0.00857 2.11069 A30 2.02263 0.00195 0.00000 0.00686 0.00507 2.02770 D1 -1.62024 0.01828 0.00000 0.12604 0.12567 -1.49457 D2 1.36497 0.00867 0.00000 0.04035 0.04041 1.40537 D3 2.94865 0.01014 0.00000 0.11793 0.11730 3.06595 D4 -0.34933 0.00054 0.00000 0.03225 0.03204 -0.31729 D5 0.21965 0.00768 0.00000 0.07605 0.07607 0.29572 D6 -3.07833 -0.00193 0.00000 -0.00964 -0.00919 -3.08752 D7 0.00044 -0.00002 0.00000 -0.00021 -0.00021 0.00023 D8 2.10067 0.00025 0.00000 0.00592 0.00471 2.10538 D9 -2.10456 -0.00101 0.00000 -0.01588 -0.01558 -2.12014 D10 2.10544 0.00100 0.00000 0.01572 0.01541 2.12085 D11 -2.07752 0.00128 0.00000 0.02186 0.02033 -2.05719 D12 0.00044 0.00002 0.00000 0.00006 0.00004 0.00048 D13 -2.09958 -0.00029 0.00000 -0.00630 -0.00507 -2.10465 D14 0.00065 -0.00001 0.00000 -0.00016 -0.00014 0.00050 D15 2.07861 -0.00127 0.00000 -0.02196 -0.02044 2.05817 D16 1.61070 -0.01837 0.00000 -0.12022 -0.11977 1.49093 D17 -0.19953 -0.00707 0.00000 -0.07180 -0.07149 -0.27102 D18 -2.80308 -0.01548 0.00000 -0.15320 -0.15270 -2.95578 D19 -1.37422 -0.00871 0.00000 -0.03432 -0.03427 -1.40848 D20 3.09874 0.00259 0.00000 0.01411 0.01402 3.11275 D21 0.49519 -0.00582 0.00000 -0.06730 -0.06719 0.42800 D22 0.00012 -0.00002 0.00000 -0.00005 -0.00006 0.00007 D23 -2.08898 0.00010 0.00000 -0.01022 -0.00835 -2.09733 D24 2.11437 0.00218 0.00000 0.02554 0.02374 2.13811 D25 2.08942 -0.00014 0.00000 0.01000 0.00814 2.09756 D26 0.00031 -0.00002 0.00000 -0.00017 -0.00015 0.00016 D27 -2.07952 0.00206 0.00000 0.03559 0.03194 -2.04758 D28 -2.11464 -0.00219 0.00000 -0.02539 -0.02362 -2.13826 D29 2.07944 -0.00207 0.00000 -0.03556 -0.03191 2.04753 D30 -0.00040 0.00001 0.00000 0.00020 0.00018 -0.00022 D31 -1.61137 0.01832 0.00000 0.12005 0.11960 -1.49176 D32 1.37393 0.00866 0.00000 0.03400 0.03395 1.40788 D33 0.19869 0.00709 0.00000 0.07204 0.07174 0.27043 D34 -3.09919 -0.00257 0.00000 -0.01401 -0.01391 -3.11311 D35 2.80318 0.01543 0.00000 0.15294 0.15243 2.95561 D36 -0.49471 0.00577 0.00000 0.06689 0.06678 -0.42793 D37 1.62212 -0.01835 0.00000 -0.12673 -0.12635 1.49578 D38 -0.21941 -0.00767 0.00000 -0.07606 -0.07608 -0.29549 D39 -2.94818 -0.01016 0.00000 -0.11829 -0.11766 -3.06583 D40 -1.36347 -0.00875 0.00000 -0.04091 -0.04096 -1.40443 D41 3.07819 0.00194 0.00000 0.00976 0.00931 3.08749 D42 0.34942 -0.00056 0.00000 -0.03247 -0.03226 0.31715 Item Value Threshold Converged? Maximum Force 0.018370 0.000450 NO RMS Force 0.007576 0.000300 NO Maximum Displacement 0.234368 0.001800 NO RMS Displacement 0.073938 0.001200 NO Predicted change in Energy=-2.234558D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081296 -1.609211 -1.990134 2 6 0 0.068137 -0.967951 -2.402963 3 6 0 0.106212 0.383932 -2.656135 4 6 0 0.517224 0.906697 -0.326838 5 6 0 0.497501 -0.422118 0.029849 6 6 0 -0.673315 -1.091044 0.320457 7 1 0 -1.104160 -2.674851 -1.865348 8 1 0 1.001387 -1.495096 -2.311250 9 1 0 1.385447 -1.006600 -0.135061 10 1 0 -1.563643 -0.531562 0.538917 11 1 0 -0.657236 -2.107991 0.662868 12 1 0 -2.032329 -1.126469 -2.116318 13 1 0 -0.815180 0.924487 -2.777919 14 1 0 0.954547 0.836337 -3.135074 15 1 0 -0.350770 1.514914 -0.146135 16 1 0 1.439981 1.453438 -0.384468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379434 0.000000 3 C 2.413783 1.375911 0.000000 4 C 3.413446 2.833069 2.422363 0.000000 5 C 2.825265 2.529992 2.831490 1.375996 0.000000 6 C 2.402868 2.825229 3.412230 2.413989 1.379393 7 H 1.073165 2.139350 3.383266 4.221775 3.351402 8 H 2.110380 1.075756 2.109747 3.152922 2.624105 9 H 3.144719 2.623010 3.150530 2.109810 1.075761 10 H 2.791073 3.392315 3.719530 2.673598 2.125899 11 H 2.732586 3.350400 4.219990 3.383373 2.139228 12 H 1.073977 2.125853 2.673214 3.719708 3.391488 13 H 2.666655 2.121829 1.075171 2.789877 3.379355 14 H 3.381752 2.139431 1.074116 2.842955 3.436472 15 H 3.700561 3.381327 2.790708 1.075171 2.121939 16 H 4.279581 3.437935 2.843107 1.074117 2.139541 6 7 8 9 10 6 C 0.000000 7 H 2.733462 0.000000 8 H 3.145436 2.454379 0.000000 9 H 2.110244 3.460505 2.263167 0.000000 10 H 1.073978 3.253506 3.953635 3.062195 0.000000 11 H 1.073166 2.629249 3.460064 2.454039 1.822653 12 H 2.790349 1.822627 3.062241 3.952334 2.761133 13 H 3.698976 3.724450 3.061385 3.944180 3.698876 14 H 4.278484 4.263674 2.473149 3.547136 4.659468 15 H 2.666975 4.591014 3.946671 3.061471 2.475565 16 H 3.381911 5.070347 3.549465 2.473250 3.716803 11 12 13 14 15 11 H 0.000000 12 H 3.252406 0.000000 13 H 4.589105 2.474993 0.000000 14 H 5.068656 3.716437 1.807557 0.000000 15 H 3.724761 3.699482 2.736890 3.331377 0.000000 16 H 4.263684 4.659631 3.330788 2.860471 1.807587 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203649 1.204472 -0.203210 2 6 0 -1.265330 -0.002948 0.460995 3 6 0 -1.208651 -1.209300 -0.198273 4 6 0 1.213709 -1.205500 -0.198185 5 6 0 1.264660 0.001115 0.461246 6 6 0 1.199216 1.208441 -0.202686 7 1 0 -1.318984 2.131410 0.325152 8 1 0 -1.132597 0.000417 1.528525 9 1 0 1.130567 0.003859 1.528614 10 1 0 1.378944 1.242212 -1.260979 11 1 0 1.310261 2.135591 0.326226 12 1 0 -1.382185 1.237125 -1.261740 13 1 0 -1.365353 -1.237811 -1.261582 14 1 0 -1.426189 -2.130885 0.308762 15 1 0 1.371534 -1.233341 -1.261345 16 1 0 1.434278 -2.126255 0.309049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4738943 3.4945875 2.2923631 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6870871155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\new_boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001007 -0.000014 0.001147 Ang= 0.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.577059823 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012822597 0.003897844 0.009395381 2 6 -0.018664760 -0.001604318 -0.023684691 3 6 0.003440244 -0.002472567 0.006144285 4 6 0.001398265 -0.005223698 -0.005358295 5 6 -0.009709228 0.009804526 0.026927243 6 6 0.008712672 -0.001347993 -0.013769009 7 1 0.000862800 0.001053175 0.001699064 8 1 -0.001662957 -0.001186637 -0.007374778 9 1 0.000933665 0.002118668 0.007298209 10 1 -0.000815018 -0.000813072 -0.002375032 11 1 0.000177778 0.000200017 -0.002135444 12 1 0.000067170 0.000298607 0.002612603 13 1 -0.000048986 -0.000126686 0.002924323 14 1 0.003065141 0.000045852 0.007551884 15 1 -0.000996171 -0.001326524 -0.002418021 16 1 0.000416789 -0.003317196 -0.007437723 ------------------------------------------------------------------- Cartesian Forces: Max 0.026927243 RMS 0.007592179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012500815 RMS 0.004818642 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.19599 0.00623 0.01471 0.01751 0.02004 Eigenvalues --- 0.02348 0.03680 0.04730 0.05562 0.05832 Eigenvalues --- 0.05883 0.06158 0.06685 0.07118 0.07416 Eigenvalues --- 0.07694 0.07811 0.07854 0.07924 0.08524 Eigenvalues --- 0.08851 0.09487 0.13301 0.15503 0.15513 Eigenvalues --- 0.15968 0.17855 0.31587 0.36028 0.36030 Eigenvalues --- 0.36030 0.36031 0.36056 0.36058 0.36058 Eigenvalues --- 0.36061 0.36369 0.38434 0.39367 0.40016 Eigenvalues --- 0.41459 0.484071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.56941 -0.56804 -0.18521 -0.18508 0.17608 R10 D18 D35 D21 D36 1 0.17570 0.14214 -0.14161 0.13676 -0.13659 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06375 -0.18521 0.00166 -0.19599 2 R2 -0.57479 0.56941 -0.00001 0.00623 3 R3 0.00392 0.00101 -0.02508 0.01471 4 R4 0.00324 0.00101 0.00001 0.01751 5 R5 -0.06546 0.17608 0.00011 0.02004 6 R6 -0.00003 -0.01673 -0.01360 0.02348 7 R7 0.58141 -0.56804 -0.00002 0.03680 8 R8 -0.00351 -0.00102 -0.00002 0.04730 9 R9 -0.00422 0.00218 0.00601 0.05562 10 R10 -0.06557 0.17570 -0.00062 0.05832 11 R11 -0.00351 -0.00103 0.01178 0.05883 12 R12 -0.00422 0.00216 -0.00011 0.06158 13 R13 0.06364 -0.18508 0.00054 0.06685 14 R14 -0.00003 -0.01686 -0.00149 0.07118 15 R15 0.00324 0.00101 -0.00002 0.07416 16 R16 0.00392 0.00101 -0.00001 0.07694 17 A1 0.11327 -0.10890 -0.00269 0.07811 18 A2 -0.02349 0.01988 0.00007 0.07854 19 A3 -0.01812 0.02324 -0.00097 0.07924 20 A4 0.03568 0.00424 0.00229 0.08524 21 A5 0.00726 -0.02359 -0.00045 0.08851 22 A6 -0.01545 0.00391 -0.00001 0.09487 23 A7 -0.00063 0.03754 -0.00006 0.13301 24 A8 -0.01250 -0.02005 0.00212 0.15503 25 A9 0.01249 -0.01573 0.00376 0.15513 26 A10 -0.10792 0.10429 -0.01164 0.15968 27 A11 0.01881 -0.02605 -0.00001 0.17855 28 A12 0.03314 -0.02816 0.01355 0.31587 29 A13 -0.01365 0.00364 -0.00060 0.36028 30 A14 -0.03763 0.01856 0.00000 0.36030 31 A15 0.01877 -0.00270 0.00000 0.36030 32 A16 -0.10643 0.10381 -0.00021 0.36031 33 A17 -0.01411 0.00360 -0.00061 0.36056 34 A18 -0.03808 0.01863 -0.00001 0.36058 35 A19 0.01871 -0.02608 0.00000 0.36058 36 A20 0.03295 -0.02788 -0.00146 0.36061 37 A21 0.01872 -0.00270 0.00000 0.36369 38 A22 -0.00081 0.03783 -0.00603 0.38434 39 A23 0.01257 -0.01630 0.00022 0.39367 40 A24 -0.01242 -0.01985 -0.00260 0.40016 41 A25 0.11265 -0.10844 -0.00007 0.41459 42 A26 0.00690 -0.02333 -0.02552 0.48407 43 A27 0.03662 0.00340 0.000001000.00000 44 A28 -0.01804 0.02302 0.000001000.00000 45 A29 -0.02357 0.02011 0.000001000.00000 46 A30 -0.01541 0.00393 0.000001000.00000 47 D1 -0.05558 0.05771 0.000001000.00000 48 D2 -0.05702 0.06363 0.000001000.00000 49 D3 -0.16372 0.11679 0.000001000.00000 50 D4 -0.16516 0.12270 0.000001000.00000 51 D5 0.01677 -0.03016 0.000001000.00000 52 D6 0.01533 -0.02424 0.000001000.00000 53 D7 -0.00025 0.00024 0.000001000.00000 54 D8 0.00758 -0.00407 0.000001000.00000 55 D9 0.00213 -0.00404 0.000001000.00000 56 D10 -0.00242 0.00419 0.000001000.00000 57 D11 0.00540 -0.00011 0.000001000.00000 58 D12 -0.00004 -0.00008 0.000001000.00000 59 D13 -0.00807 0.00434 0.000001000.00000 60 D14 -0.00025 0.00003 0.000001000.00000 61 D15 -0.00569 0.00006 0.000001000.00000 62 D16 -0.06557 0.05939 0.000001000.00000 63 D17 0.01021 -0.00162 0.000001000.00000 64 D18 -0.17227 0.14214 0.000001000.00000 65 D19 -0.06083 0.05400 0.000001000.00000 66 D20 0.01495 -0.00700 0.000001000.00000 67 D21 -0.16752 0.13676 0.000001000.00000 68 D22 -0.00006 -0.00011 0.000001000.00000 69 D23 0.00336 0.00588 0.000001000.00000 70 D24 -0.00160 0.00250 0.000001000.00000 71 D25 -0.00359 -0.00599 0.000001000.00000 72 D26 -0.00017 0.00000 0.000001000.00000 73 D27 -0.00512 -0.00338 0.000001000.00000 74 D28 0.00174 -0.00264 0.000001000.00000 75 D29 0.00515 0.00334 0.000001000.00000 76 D30 0.00020 -0.00003 0.000001000.00000 77 D31 0.06563 -0.05901 0.000001000.00000 78 D32 0.06085 -0.05399 0.000001000.00000 79 D33 -0.00985 0.00168 0.000001000.00000 80 D34 -0.01464 0.00670 0.000001000.00000 81 D35 0.17196 -0.14161 0.000001000.00000 82 D36 0.16717 -0.13659 0.000001000.00000 83 D37 0.05481 -0.05771 0.000001000.00000 84 D38 -0.01679 0.02966 0.000001000.00000 85 D39 0.16364 -0.11743 0.000001000.00000 86 D40 0.05630 -0.06315 0.000001000.00000 87 D41 -0.01531 0.02421 0.000001000.00000 88 D42 0.16512 -0.12288 0.000001000.00000 RFO step: Lambda0=1.398621316D-05 Lambda=-2.47951794D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.06651182 RMS(Int)= 0.00223816 Iteration 2 RMS(Cart)= 0.00321796 RMS(Int)= 0.00061954 Iteration 3 RMS(Cart)= 0.00000937 RMS(Int)= 0.00061952 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60675 -0.00971 0.00000 -0.00563 -0.00562 2.60113 R2 4.54076 0.00155 0.00000 -0.14268 -0.14260 4.39816 R3 2.02799 -0.00087 0.00000 -0.00159 -0.00159 2.02639 R4 2.02952 -0.00023 0.00000 -0.00013 -0.00013 2.02940 R5 2.60010 -0.00545 0.00000 -0.00179 -0.00180 2.59829 R6 2.03288 -0.00149 0.00000 0.00068 0.00068 2.03357 R7 4.57760 -0.00081 0.00000 -0.17879 -0.17888 4.39873 R8 2.03178 -0.00035 0.00000 -0.00124 -0.00124 2.03054 R9 2.02979 -0.00093 0.00000 -0.00254 -0.00254 2.02724 R10 2.60026 -0.00557 0.00000 -0.00188 -0.00189 2.59837 R11 2.03178 -0.00035 0.00000 -0.00123 -0.00123 2.03055 R12 2.02979 -0.00093 0.00000 -0.00255 -0.00255 2.02724 R13 2.60668 -0.00970 0.00000 -0.00563 -0.00562 2.60105 R14 2.03289 -0.00150 0.00000 0.00069 0.00069 2.03358 R15 2.02952 -0.00023 0.00000 -0.00013 -0.00013 2.02939 R16 2.02799 -0.00087 0.00000 -0.00159 -0.00159 2.02640 A1 1.61687 0.00639 0.00000 0.05695 0.05702 1.67389 A2 2.11083 -0.00074 0.00000 0.00011 -0.00058 2.11025 A3 2.08720 0.00016 0.00000 0.00086 0.00197 2.08917 A4 1.67693 0.00251 0.00000 0.00497 0.00466 1.68159 A5 1.73798 -0.00970 0.00000 -0.06901 -0.06911 1.66887 A6 2.02766 0.00076 0.00000 0.00078 0.00033 2.02799 A7 2.13516 0.00430 0.00000 -0.00854 -0.00904 2.12612 A8 2.05960 -0.00271 0.00000 -0.00028 -0.00080 2.05880 A9 2.06366 -0.00274 0.00000 -0.00320 -0.00370 2.05995 A10 1.61061 0.00669 0.00000 0.06340 0.06344 1.67404 A11 2.08416 -0.00027 0.00000 0.00059 0.00175 2.08591 A12 2.11500 -0.00090 0.00000 -0.00114 -0.00066 2.11434 A13 1.71714 -0.00957 0.00000 -0.06620 -0.06644 1.65070 A14 1.77609 -0.00087 0.00000 -0.03687 -0.03715 1.73895 A15 1.99827 0.00258 0.00000 0.01610 0.01396 2.01223 A16 1.60923 0.00680 0.00000 0.06411 0.06417 1.67339 A17 1.71804 -0.00961 0.00000 -0.06641 -0.06667 1.65137 A18 1.77626 -0.00092 0.00000 -0.03715 -0.03744 1.73882 A19 2.08421 -0.00030 0.00000 0.00050 0.00168 2.08589 A20 2.11505 -0.00091 0.00000 -0.00121 -0.00072 2.11433 A21 1.99832 0.00259 0.00000 0.01615 0.01399 2.01231 A22 2.13541 0.00431 0.00000 -0.00858 -0.00909 2.12632 A23 2.06363 -0.00277 0.00000 -0.00319 -0.00368 2.05995 A24 2.05943 -0.00269 0.00000 -0.00026 -0.00078 2.05865 A25 1.61692 0.00634 0.00000 0.05656 0.05663 1.67354 A26 1.73877 -0.00971 0.00000 -0.06921 -0.06930 1.66947 A27 1.67600 0.00257 0.00000 0.00556 0.00525 1.68124 A28 2.08734 0.00017 0.00000 0.00095 0.00204 2.08938 A29 2.11069 -0.00074 0.00000 0.00008 -0.00061 2.11007 A30 2.02770 0.00075 0.00000 0.00073 0.00030 2.02800 D1 -1.49457 0.01246 0.00000 0.11089 0.11088 -1.38369 D2 1.40537 0.00654 0.00000 0.05281 0.05279 1.45817 D3 3.06595 0.00569 0.00000 0.07009 0.07005 3.13600 D4 -0.31729 -0.00023 0.00000 0.01202 0.01197 -0.30532 D5 0.29572 0.00499 0.00000 0.06449 0.06459 0.36031 D6 -3.08752 -0.00093 0.00000 0.00642 0.00651 -3.08102 D7 0.00023 -0.00001 0.00000 -0.00013 -0.00012 0.00011 D8 2.10538 0.00009 0.00000 0.00288 0.00178 2.10716 D9 -2.12014 -0.00053 0.00000 -0.00948 -0.01014 -2.13027 D10 2.12085 0.00052 0.00000 0.00930 0.00996 2.13081 D11 -2.05719 0.00062 0.00000 0.01231 0.01186 -2.04532 D12 0.00048 0.00000 0.00000 -0.00005 -0.00006 0.00043 D13 -2.10465 -0.00011 0.00000 -0.00315 -0.00204 -2.10668 D14 0.00050 -0.00001 0.00000 -0.00014 -0.00013 0.00037 D15 2.05817 -0.00063 0.00000 -0.01249 -0.01205 2.04612 D16 1.49093 -0.01226 0.00000 -0.10728 -0.10728 1.38365 D17 -0.27102 -0.00503 0.00000 -0.06762 -0.06756 -0.33859 D18 -2.95578 -0.00921 0.00000 -0.11082 -0.11077 -3.06655 D19 -1.40848 -0.00633 0.00000 -0.04947 -0.04954 -1.45802 D20 3.11275 0.00090 0.00000 -0.00981 -0.00983 3.10293 D21 0.42800 -0.00328 0.00000 -0.05300 -0.05303 0.37497 D22 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 D23 -2.09733 0.00024 0.00000 -0.00425 -0.00294 -2.10027 D24 2.13811 0.00073 0.00000 0.00954 0.00890 2.14701 D25 2.09756 -0.00025 0.00000 0.00416 0.00287 2.10043 D26 0.00016 -0.00001 0.00000 -0.00009 -0.00008 0.00008 D27 -2.04758 0.00049 0.00000 0.01369 0.01176 -2.03582 D28 -2.13826 -0.00073 0.00000 -0.00944 -0.00881 -2.14707 D29 2.04753 -0.00050 0.00000 -0.01370 -0.01176 2.03577 D30 -0.00022 0.00000 0.00000 0.00009 0.00008 -0.00014 D31 -1.49176 0.01224 0.00000 0.10732 0.10731 -1.38445 D32 1.40788 0.00632 0.00000 0.04938 0.04945 1.45734 D33 0.27043 0.00504 0.00000 0.06781 0.06775 0.33818 D34 -3.11311 -0.00089 0.00000 0.00987 0.00990 -3.10321 D35 2.95561 0.00919 0.00000 0.11077 0.11072 3.06633 D36 -0.42793 0.00326 0.00000 0.05283 0.05286 -0.37507 D37 1.49578 -0.01250 0.00000 -0.11138 -0.11136 1.38441 D38 -0.29549 -0.00499 0.00000 -0.06455 -0.06464 -0.36013 D39 -3.06583 -0.00570 0.00000 -0.07017 -0.07012 -3.13596 D40 -1.40443 -0.00657 0.00000 -0.05320 -0.05317 -1.45759 D41 3.08749 0.00093 0.00000 -0.00636 -0.00644 3.08105 D42 0.31715 0.00023 0.00000 -0.01198 -0.01193 0.30522 Item Value Threshold Converged? Maximum Force 0.012501 0.000450 NO RMS Force 0.004819 0.000300 NO Maximum Displacement 0.216130 0.001800 NO RMS Displacement 0.066579 0.001200 NO Predicted change in Energy=-1.326482D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068452 -1.600380 -1.954992 2 6 0 0.057564 -0.975522 -2.441074 3 6 0 0.114408 0.387900 -2.609465 4 6 0 0.509311 0.889819 -0.371085 5 6 0 0.500500 -0.412817 0.069007 6 6 0 -0.673447 -1.098766 0.283126 7 1 0 -1.098617 -2.665457 -1.834256 8 1 0 0.984363 -1.522180 -2.425620 9 1 0 1.408714 -0.983023 -0.020763 10 1 0 -1.587661 -0.555531 0.432741 11 1 0 -0.662982 -2.112880 0.631477 12 1 0 -2.018346 -1.102244 -2.008338 13 1 0 -0.797876 0.952966 -2.664408 14 1 0 0.971446 0.856948 -3.052544 15 1 0 -0.373751 1.491927 -0.260367 16 1 0 1.427335 1.436151 -0.468992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376458 0.000000 3 C 2.404320 1.374957 0.000000 4 C 3.346519 2.822840 2.327705 0.000000 5 C 2.822852 2.610237 2.822131 1.374997 0.000000 6 C 2.327406 2.823266 3.346337 2.404450 1.376418 7 H 1.072322 2.135618 3.375702 4.167288 3.354694 8 H 2.107524 1.076118 2.106900 3.203830 2.772720 9 H 3.202925 2.771925 3.202504 2.106938 1.076125 10 H 2.657548 3.337959 3.611387 2.670667 2.124403 11 H 2.667749 3.354600 4.166766 3.375738 2.135481 12 H 1.073911 2.124317 2.670304 3.610811 3.336953 13 H 2.663843 2.121491 1.074514 2.640465 3.320046 14 H 3.377021 2.137059 1.072772 2.721189 3.402671 15 H 3.593985 3.321117 2.641105 1.074519 2.121521 16 H 4.202103 3.403167 2.721071 1.072769 2.137089 6 7 8 9 10 6 C 0.000000 7 H 2.668070 0.000000 8 H 3.203892 2.448591 0.000000 9 H 2.107401 3.522223 2.500821 0.000000 10 H 1.073907 3.135320 3.964839 3.060503 0.000000 11 H 1.072327 2.564168 3.522572 2.448248 1.822049 12 H 2.656985 1.822043 3.060512 3.963510 2.538356 13 H 3.593473 3.724592 3.059370 3.950437 3.534354 14 H 4.202045 4.263417 2.460376 3.573289 4.548773 15 H 2.664000 4.504042 3.951916 3.059406 2.479125 16 H 3.377096 5.006752 3.574401 2.460418 3.724261 11 12 13 14 15 11 H 0.000000 12 H 3.134807 0.000000 13 H 4.503384 2.478682 0.000000 14 H 5.006321 3.723930 1.813938 0.000000 15 H 3.724738 3.534094 2.499955 3.163701 0.000000 16 H 4.263342 4.548159 3.163050 2.686643 1.813986 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.164001 1.201512 -0.199284 2 6 0 -1.305371 -0.000551 0.456227 3 6 0 -1.163327 -1.202804 -0.195629 4 6 0 1.164379 -1.202198 -0.195546 5 6 0 1.304866 0.000195 0.456476 6 6 0 1.163404 1.202250 -0.198947 7 1 0 -1.282938 2.130756 0.322477 8 1 0 -1.251189 0.001410 1.530979 9 1 0 1.249632 0.002100 1.531181 10 1 0 1.269343 1.241916 -1.266879 11 1 0 1.281230 2.131387 0.323267 12 1 0 -1.269012 1.240720 -1.267329 13 1 0 -1.249043 -1.237881 -1.266144 14 1 0 -1.342640 -2.132222 0.309217 15 1 0 1.250912 -1.237140 -1.266005 16 1 0 1.344004 -2.131471 0.309449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4987940 3.5881956 2.3368137 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0056255015 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\new_boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000026 0.000729 Ang= -0.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.590246774 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008920118 0.001584980 0.009963900 2 6 -0.013243001 -0.000458676 -0.014476075 3 6 0.004565863 0.001128571 0.009133364 4 6 0.001245516 -0.003189888 -0.009723731 5 6 -0.007694747 0.006614480 0.016844917 6 6 0.005040096 -0.003390528 -0.012046149 7 1 0.000095482 0.000075290 -0.000211108 8 1 -0.001539491 -0.000901249 -0.005777890 9 1 0.000505597 0.001702450 0.005784372 10 1 -0.000278188 -0.000610330 -0.000661488 11 1 0.000144290 0.000153726 0.000126535 12 1 -0.000006154 -0.000273150 0.000900695 13 1 0.000071665 -0.000203403 0.000247338 14 1 0.001621356 -0.000291314 0.003060285 15 1 0.000003537 -0.000291774 -0.000158357 16 1 0.000548060 -0.001649185 -0.003006606 ------------------------------------------------------------------- Cartesian Forces: Max 0.016844917 RMS 0.005489516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008526174 RMS 0.003070888 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.19563 0.00613 0.01476 0.01664 0.02032 Eigenvalues --- 0.02381 0.03838 0.04979 0.05435 0.05840 Eigenvalues --- 0.06190 0.06234 0.06712 0.06957 0.07248 Eigenvalues --- 0.07844 0.07910 0.07919 0.07924 0.08818 Eigenvalues --- 0.09052 0.09120 0.14054 0.15273 0.15280 Eigenvalues --- 0.15945 0.18232 0.31428 0.36028 0.36030 Eigenvalues --- 0.36030 0.36031 0.36056 0.36058 0.36058 Eigenvalues --- 0.36063 0.36369 0.38420 0.39339 0.40021 Eigenvalues --- 0.41440 0.483481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.57701 -0.56842 0.18467 0.18454 -0.17563 R10 D18 D35 D21 D36 1 -0.17526 -0.13713 0.13662 -0.13423 0.13406 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06368 0.18467 -0.00221 -0.19563 2 R2 -0.57740 -0.56842 -0.00001 0.00613 3 R3 0.00393 -0.00099 -0.01864 0.01476 4 R4 0.00327 -0.00102 -0.00001 0.01664 5 R5 -0.06512 -0.17563 0.00008 0.02032 6 R6 -0.00002 0.01671 -0.00912 0.02381 7 R7 0.58040 0.57701 -0.00001 0.03838 8 R8 -0.00350 0.00104 -0.00001 0.04979 9 R9 -0.00422 -0.00212 0.00195 0.05435 10 R10 -0.06524 -0.17526 -0.00003 0.05840 11 R11 -0.00350 0.00105 -0.00749 0.06190 12 R12 -0.00422 -0.00210 -0.00022 0.06234 13 R13 0.06355 0.18454 0.00112 0.06712 14 R14 -0.00002 0.01684 0.00093 0.06957 15 R15 0.00327 -0.00102 0.00000 0.07248 16 R16 0.00393 -0.00099 0.00002 0.07844 17 A1 0.11277 0.10643 -0.00038 0.07910 18 A2 -0.02687 -0.02174 -0.00004 0.07919 19 A3 -0.01545 -0.02112 -0.00001 0.07924 20 A4 0.03682 -0.00315 -0.00117 0.08818 21 A5 0.00658 0.02487 -0.00001 0.09052 22 A6 -0.01395 -0.00338 -0.00032 0.09120 23 A7 -0.00064 -0.03580 -0.00005 0.14054 24 A8 -0.01208 0.01921 0.00106 0.15273 25 A9 0.01189 0.01487 0.00182 0.15280 26 A10 -0.10703 -0.10118 -0.00713 0.15945 27 A11 0.01587 0.02320 0.00003 0.18232 28 A12 0.03272 0.02660 0.00972 0.31428 29 A13 -0.01351 -0.00236 -0.00021 0.36028 30 A14 -0.03854 -0.02046 0.00000 0.36030 31 A15 0.01575 0.00081 0.00000 0.36030 32 A16 -0.10557 -0.10075 -0.00018 0.36031 33 A17 -0.01398 -0.00231 0.00008 0.36056 34 A18 -0.03899 -0.02053 0.00000 0.36058 35 A19 0.01583 0.02326 0.00000 0.36058 36 A20 0.03258 0.02634 -0.00021 0.36063 37 A21 0.01566 0.00082 0.00000 0.36369 38 A22 -0.00089 -0.03610 -0.00539 0.38420 39 A23 0.01201 0.01545 0.00014 0.39339 40 A24 -0.01197 0.01904 -0.00074 0.40021 41 A25 0.11212 0.10596 -0.00006 0.41440 42 A26 0.00623 0.02460 -0.01229 0.48348 43 A27 0.03777 -0.00230 0.000001000.00000 44 A28 -0.01537 -0.02087 0.000001000.00000 45 A29 -0.02698 -0.02201 0.000001000.00000 46 A30 -0.01389 -0.00339 0.000001000.00000 47 D1 -0.05465 -0.05979 0.000001000.00000 48 D2 -0.05586 -0.06340 0.000001000.00000 49 D3 -0.16343 -0.11829 0.000001000.00000 50 D4 -0.16464 -0.12190 0.000001000.00000 51 D5 0.01721 0.02852 0.000001000.00000 52 D6 0.01601 0.02491 0.000001000.00000 53 D7 -0.00022 -0.00022 0.000001000.00000 54 D8 0.00500 0.00157 0.000001000.00000 55 D9 -0.00172 0.00205 0.000001000.00000 56 D10 0.00144 -0.00221 0.000001000.00000 57 D11 0.00665 -0.00042 0.000001000.00000 58 D12 -0.00006 0.00005 0.000001000.00000 59 D13 -0.00546 -0.00182 0.000001000.00000 60 D14 -0.00025 -0.00003 0.000001000.00000 61 D15 -0.00696 0.00044 0.000001000.00000 62 D16 -0.06526 -0.05365 0.000001000.00000 63 D17 0.01042 0.00420 0.000001000.00000 64 D18 -0.17260 -0.13713 0.000001000.00000 65 D19 -0.06012 -0.05075 0.000001000.00000 66 D20 0.01556 0.00711 0.000001000.00000 67 D21 -0.16745 -0.13423 0.000001000.00000 68 D22 -0.00007 0.00011 0.000001000.00000 69 D23 0.00240 -0.00766 0.000001000.00000 70 D24 -0.00366 -0.00437 0.000001000.00000 71 D25 -0.00260 0.00779 0.000001000.00000 72 D26 -0.00013 0.00002 0.000001000.00000 73 D27 -0.00620 0.00330 0.000001000.00000 74 D28 0.00376 0.00451 0.000001000.00000 75 D29 0.00623 -0.00326 0.000001000.00000 76 D30 0.00017 0.00002 0.000001000.00000 77 D31 0.06534 0.05328 0.000001000.00000 78 D32 0.06014 0.05071 0.000001000.00000 79 D33 -0.01004 -0.00426 0.000001000.00000 80 D34 -0.01524 -0.00683 0.000001000.00000 81 D35 0.17228 0.13662 0.000001000.00000 82 D36 0.16709 0.13406 0.000001000.00000 83 D37 0.05390 0.05978 0.000001000.00000 84 D38 -0.01723 -0.02803 0.000001000.00000 85 D39 0.16334 0.11891 0.000001000.00000 86 D40 0.05515 0.06292 0.000001000.00000 87 D41 -0.01597 -0.02489 0.000001000.00000 88 D42 0.16459 0.12205 0.000001000.00000 RFO step: Lambda0=2.496764837D-05 Lambda=-1.54346647D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.669 Iteration 1 RMS(Cart)= 0.06196823 RMS(Int)= 0.00206304 Iteration 2 RMS(Cart)= 0.00305704 RMS(Int)= 0.00047397 Iteration 3 RMS(Cart)= 0.00000778 RMS(Int)= 0.00047395 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60113 -0.00427 0.00000 0.00150 0.00151 2.60264 R2 4.39816 -0.00035 0.00000 -0.16519 -0.16512 4.23304 R3 2.02639 -0.00010 0.00000 0.00022 0.00022 2.02662 R4 2.02940 -0.00017 0.00000 -0.00025 -0.00025 2.02915 R5 2.59829 -0.00092 0.00000 0.00447 0.00445 2.60274 R6 2.03357 -0.00095 0.00000 0.00113 0.00113 2.03470 R7 4.39873 -0.00261 0.00000 -0.18392 -0.18399 4.21474 R8 2.03054 -0.00018 0.00000 -0.00093 -0.00093 2.02961 R9 2.02724 -0.00010 0.00000 -0.00040 -0.00040 2.02684 R10 2.59837 -0.00098 0.00000 0.00442 0.00441 2.60278 R11 2.03055 -0.00018 0.00000 -0.00093 -0.00093 2.02962 R12 2.02724 -0.00010 0.00000 -0.00040 -0.00040 2.02684 R13 2.60105 -0.00426 0.00000 0.00157 0.00158 2.60263 R14 2.03358 -0.00096 0.00000 0.00113 0.00113 2.03472 R15 2.02939 -0.00016 0.00000 -0.00025 -0.00025 2.02914 R16 2.02640 -0.00010 0.00000 0.00022 0.00022 2.02663 A1 1.67389 0.00403 0.00000 0.05675 0.05615 1.73004 A2 2.11025 -0.00066 0.00000 -0.00186 -0.00331 2.10694 A3 2.08917 0.00016 0.00000 -0.00195 -0.00101 2.08816 A4 1.68159 0.00276 0.00000 0.02429 0.02420 1.70579 A5 1.66887 -0.00613 0.00000 -0.05950 -0.05925 1.60961 A6 2.02799 0.00019 0.00000 -0.00477 -0.00457 2.02341 A7 2.12612 0.00311 0.00000 -0.00496 -0.00541 2.12072 A8 2.05880 -0.00209 0.00000 -0.00296 -0.00317 2.05563 A9 2.05995 -0.00186 0.00000 -0.00318 -0.00339 2.05657 A10 1.67404 0.00432 0.00000 0.06010 0.05947 1.73352 A11 2.08591 -0.00007 0.00000 -0.00128 -0.00037 2.08554 A12 2.11434 -0.00080 0.00000 -0.00404 -0.00414 2.11020 A13 1.65070 -0.00570 0.00000 -0.05075 -0.05061 1.60009 A14 1.73895 0.00068 0.00000 -0.01179 -0.01165 1.72729 A15 2.01223 0.00104 0.00000 0.00489 0.00418 2.01641 A16 1.67339 0.00436 0.00000 0.06052 0.05991 1.73330 A17 1.65137 -0.00573 0.00000 -0.05104 -0.05091 1.60046 A18 1.73882 0.00067 0.00000 -0.01190 -0.01177 1.72704 A19 2.08589 -0.00007 0.00000 -0.00128 -0.00036 2.08553 A20 2.11433 -0.00081 0.00000 -0.00404 -0.00414 2.11019 A21 2.01231 0.00104 0.00000 0.00488 0.00417 2.01647 A22 2.12632 0.00312 0.00000 -0.00502 -0.00549 2.12083 A23 2.05995 -0.00187 0.00000 -0.00315 -0.00335 2.05660 A24 2.05865 -0.00207 0.00000 -0.00295 -0.00316 2.05549 A25 1.67354 0.00403 0.00000 0.05673 0.05613 1.72968 A26 1.66947 -0.00614 0.00000 -0.05976 -0.05951 1.60996 A27 1.68124 0.00277 0.00000 0.02466 0.02457 1.70581 A28 2.08938 0.00015 0.00000 -0.00199 -0.00106 2.08832 A29 2.11007 -0.00065 0.00000 -0.00183 -0.00329 2.10678 A30 2.02800 0.00019 0.00000 -0.00478 -0.00458 2.02342 D1 -1.38369 0.00851 0.00000 0.10787 0.10799 -1.27571 D2 1.45817 0.00498 0.00000 0.06506 0.06508 1.52324 D3 3.13600 0.00284 0.00000 0.04370 0.04387 -3.10331 D4 -0.30532 -0.00068 0.00000 0.00089 0.00096 -0.30436 D5 0.36031 0.00378 0.00000 0.07178 0.07183 0.43214 D6 -3.08102 0.00026 0.00000 0.02898 0.02892 -3.05210 D7 0.00011 0.00000 0.00000 -0.00007 -0.00005 0.00006 D8 2.10716 -0.00023 0.00000 -0.00277 -0.00379 2.10337 D9 -2.13027 -0.00065 0.00000 -0.01399 -0.01533 -2.14560 D10 2.13081 0.00064 0.00000 0.01382 0.01516 2.14597 D11 -2.04532 0.00041 0.00000 0.01111 0.01142 -2.03390 D12 0.00043 0.00000 0.00000 -0.00011 -0.00011 0.00031 D13 -2.10668 0.00023 0.00000 0.00258 0.00362 -2.10307 D14 0.00037 0.00000 0.00000 -0.00013 -0.00012 0.00024 D15 2.04612 -0.00042 0.00000 -0.01134 -0.01166 2.03445 D16 1.38365 -0.00834 0.00000 -0.10599 -0.10616 1.27749 D17 -0.33859 -0.00422 0.00000 -0.08200 -0.08201 -0.42060 D18 -3.06655 -0.00492 0.00000 -0.08194 -0.08210 3.13454 D19 -1.45802 -0.00478 0.00000 -0.06320 -0.06326 -1.52128 D20 3.10293 -0.00066 0.00000 -0.03920 -0.03912 3.06381 D21 0.37497 -0.00135 0.00000 -0.03914 -0.03920 0.33577 D22 0.00008 0.00000 0.00000 0.00002 0.00001 0.00009 D23 -2.10027 0.00036 0.00000 0.00052 0.00139 -2.09888 D24 2.14701 0.00049 0.00000 0.00934 0.00950 2.15651 D25 2.10043 -0.00036 0.00000 -0.00053 -0.00140 2.09903 D26 0.00008 0.00000 0.00000 -0.00004 -0.00003 0.00005 D27 -2.03582 0.00013 0.00000 0.00878 0.00808 -2.02774 D28 -2.14707 -0.00049 0.00000 -0.00923 -0.00941 -2.15648 D29 2.03577 -0.00013 0.00000 -0.00874 -0.00803 2.02773 D30 -0.00014 0.00000 0.00000 0.00008 0.00008 -0.00006 D31 -1.38445 0.00835 0.00000 0.10625 0.10642 -1.27804 D32 1.45734 0.00478 0.00000 0.06332 0.06339 1.52073 D33 0.33818 0.00423 0.00000 0.08217 0.08218 0.42036 D34 -3.10321 0.00066 0.00000 0.03924 0.03915 -3.06406 D35 3.06633 0.00491 0.00000 0.08207 0.08222 -3.13464 D36 -0.37507 0.00135 0.00000 0.03914 0.03920 -0.33587 D37 1.38441 -0.00853 0.00000 -0.10828 -0.10839 1.27602 D38 -0.36013 -0.00378 0.00000 -0.07188 -0.07192 -0.43205 D39 -3.13596 -0.00285 0.00000 -0.04370 -0.04387 3.10336 D40 -1.45759 -0.00499 0.00000 -0.06535 -0.06536 -1.52295 D41 3.08105 -0.00025 0.00000 -0.02895 -0.02889 3.05216 D42 0.30522 0.00069 0.00000 -0.00077 -0.00084 0.30438 Item Value Threshold Converged? Maximum Force 0.008526 0.000450 NO RMS Force 0.003071 0.000300 NO Maximum Displacement 0.223042 0.001800 NO RMS Displacement 0.061844 0.001200 NO Predicted change in Energy=-8.417329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055359 -1.594422 -1.913180 2 6 0 0.040983 -0.976143 -2.472291 3 6 0 0.125577 0.395599 -2.562620 4 6 0 0.504021 0.876287 -0.417823 5 6 0 0.495219 -0.399412 0.101369 6 6 0 -0.675189 -1.111795 0.240949 7 1 0 -1.092747 -2.661930 -1.817502 8 1 0 0.954367 -1.541874 -2.542991 9 1 0 1.420362 -0.950257 0.097266 10 1 0 -1.608179 -0.588124 0.332002 11 1 0 -0.663253 -2.117121 0.614200 12 1 0 -2.002457 -1.088557 -1.902703 13 1 0 -0.774443 0.981659 -2.567869 14 1 0 0.986845 0.867201 -2.994116 15 1 0 -0.385278 1.475942 -0.362176 16 1 0 1.422037 1.419857 -0.528069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377258 0.000000 3 C 2.403448 1.377312 0.000000 4 C 3.282097 2.804771 2.230345 0.000000 5 C 2.809048 2.676317 2.804553 1.377333 0.000000 6 C 2.240029 2.809444 3.282295 2.403536 1.377253 7 H 1.072439 2.134472 3.374610 4.126469 3.364920 8 H 2.106756 1.076718 2.107387 3.250640 2.916964 9 H 3.253619 2.916501 3.250045 2.107430 1.076725 10 H 2.521723 3.276333 3.514607 2.677336 2.124403 11 H 2.610480 3.365145 4.126523 3.374624 2.134380 12 H 1.073780 2.124314 2.677076 3.513959 3.275608 13 H 2.672774 2.122979 1.074025 2.503651 3.262550 14 H 3.376182 2.136556 1.072558 2.621162 3.380538 15 H 3.504533 3.262975 2.504011 1.074028 2.122994 16 H 4.140278 3.380551 2.620937 1.072556 2.136568 6 7 8 9 10 6 C 0.000000 7 H 2.610459 0.000000 8 H 3.254342 2.443672 0.000000 9 H 2.106673 3.593310 2.745564 0.000000 10 H 1.073775 3.030959 3.967603 3.059135 0.000000 11 H 1.072445 2.528726 3.593808 2.443408 1.819437 12 H 2.521394 1.819432 3.059129 3.966698 2.323746 13 H 3.504548 3.733645 3.059023 3.956313 3.401263 14 H 4.140583 4.261911 2.451166 3.612165 4.462643 15 H 2.672862 4.443025 3.956996 3.059063 2.497547 16 H 3.376241 4.964651 3.612545 2.451221 3.735495 11 12 13 14 15 11 H 0.000000 12 H 3.030876 0.000000 13 H 4.443012 2.497250 0.000000 14 H 4.964770 3.735250 1.815743 0.000000 15 H 3.733722 3.400756 2.293654 3.029917 0.000000 16 H 4.261857 4.461941 3.029410 2.564412 1.815780 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119366 1.202057 -0.192636 2 6 0 -1.338296 0.000567 0.444020 3 6 0 -1.115696 -1.201388 -0.190602 4 6 0 1.114649 -1.202384 -0.190577 5 6 0 1.338021 -0.000627 0.444191 6 6 0 1.120663 1.201144 -0.192464 7 1 0 -1.263364 2.130381 0.324668 8 1 0 -1.373241 0.001946 1.520169 9 1 0 1.372323 0.000750 1.520369 10 1 0 1.162811 1.249738 -1.264310 11 1 0 1.265361 2.129192 0.325154 12 1 0 -1.160935 1.250425 -1.264520 13 1 0 -1.147158 -1.246786 -1.263205 14 1 0 -1.283282 -2.131476 0.316578 15 1 0 1.146496 -1.247755 -1.263173 16 1 0 1.281130 -2.132628 0.316678 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5158252 3.6987075 2.3777207 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3111396136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\new_boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000037 0.000388 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.598285033 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006427991 0.000859476 0.007383097 2 6 -0.008943291 0.000211342 -0.008521670 3 6 0.004141731 0.000888660 0.008838906 4 6 0.000973376 -0.003204094 -0.009228886 5 6 -0.005663560 0.004411370 0.010088521 6 6 0.003614088 -0.002763784 -0.008741639 7 1 -0.000281605 -0.000194147 -0.001104405 8 1 -0.001605912 -0.000292504 -0.004108290 9 1 -0.000147651 0.001567960 0.004136694 10 1 0.000233172 -0.000118404 0.001399905 11 1 0.000099807 0.000302863 0.001106371 12 1 -0.000233177 -0.000715657 -0.001219661 13 1 -0.000125714 -0.000489864 -0.002191105 14 1 0.000429373 -0.000481510 -0.000025497 15 1 0.000634871 0.000472562 0.002098765 16 1 0.000446503 -0.000454269 0.000088892 ------------------------------------------------------------------- Cartesian Forces: Max 0.010088521 RMS 0.003949944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004916665 RMS 0.001807892 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.19529 0.00607 0.01565 0.01640 0.02052 Eigenvalues --- 0.02400 0.03966 0.05163 0.05249 0.05952 Eigenvalues --- 0.06277 0.06537 0.06648 0.06763 0.06917 Eigenvalues --- 0.07980 0.08053 0.08079 0.08110 0.08730 Eigenvalues --- 0.09190 0.09404 0.14857 0.15082 0.15091 Eigenvalues --- 0.16022 0.18660 0.31251 0.36028 0.36030 Eigenvalues --- 0.36030 0.36031 0.36056 0.36058 0.36058 Eigenvalues --- 0.36063 0.36369 0.38402 0.39301 0.39995 Eigenvalues --- 0.41448 0.483451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.58474 -0.56859 0.18387 0.18373 -0.17506 R10 D18 D35 D21 D36 1 -0.17470 -0.13314 0.13263 -0.13170 0.13152 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06361 0.18387 -0.00169 -0.19529 2 R2 -0.57953 -0.56859 0.00000 0.00607 3 R3 0.00398 -0.00099 0.00000 0.01565 4 R4 0.00331 -0.00104 -0.01081 0.01640 5 R5 -0.06449 -0.17506 0.00005 0.02052 6 R6 0.00000 0.01667 -0.00533 0.02400 7 R7 0.58104 0.58474 -0.00001 0.03966 8 R8 -0.00348 0.00105 0.00000 0.05163 9 R9 -0.00418 -0.00210 0.00059 0.05249 10 R10 -0.06460 -0.17470 0.00000 0.05952 11 R11 -0.00348 0.00105 0.00000 0.06277 12 R12 -0.00418 -0.00207 0.00005 0.06537 13 R13 0.06348 0.18373 -0.00113 0.06648 14 R14 0.00000 0.01680 0.00135 0.06763 15 R15 0.00331 -0.00104 0.00000 0.06917 16 R16 0.00398 -0.00098 0.00000 0.07980 17 A1 0.11179 0.10460 0.00014 0.08053 18 A2 -0.03266 -0.02539 -0.00001 0.08079 19 A3 -0.01444 -0.02039 0.00000 0.08110 20 A4 0.03855 -0.00197 0.00001 0.08730 21 A5 0.00673 0.02554 0.00060 0.09190 22 A6 -0.01379 -0.00389 0.00035 0.09404 23 A7 -0.00045 -0.03396 -0.00005 0.14857 24 A8 -0.01135 0.01866 0.00096 0.15082 25 A9 0.01106 0.01366 0.00018 0.15091 26 A10 -0.10715 -0.09796 -0.00487 0.16022 27 A11 0.01489 0.02226 0.00004 0.18660 28 A12 0.03506 0.02720 0.00622 0.31251 29 A13 -0.01229 -0.00154 -0.00013 0.36028 30 A14 -0.03942 -0.02317 0.00000 0.36030 31 A15 0.01446 0.00058 0.00000 0.36030 32 A16 -0.10569 -0.09754 -0.00013 0.36031 33 A17 -0.01277 -0.00148 0.00017 0.36056 34 A18 -0.03986 -0.02324 0.00000 0.36058 35 A19 0.01488 0.02233 0.00000 0.36058 36 A20 0.03493 0.02695 0.00019 0.36063 37 A21 0.01434 0.00059 0.00000 0.36369 38 A22 -0.00073 -0.03426 -0.00402 0.38402 39 A23 0.01120 0.01422 0.00011 0.39301 40 A24 -0.01123 0.01850 -0.00001 0.39995 41 A25 0.11114 0.10412 -0.00003 0.41448 42 A26 0.00641 0.02528 -0.00748 0.48345 43 A27 0.03949 -0.00111 0.000001000.00000 44 A28 -0.01436 -0.02013 0.000001000.00000 45 A29 -0.03279 -0.02569 0.000001000.00000 46 A30 -0.01371 -0.00388 0.000001000.00000 47 D1 -0.05411 -0.05988 0.000001000.00000 48 D2 -0.05447 -0.06225 0.000001000.00000 49 D3 -0.16351 -0.11800 0.000001000.00000 50 D4 -0.16387 -0.12037 0.000001000.00000 51 D5 0.01702 0.02764 0.000001000.00000 52 D6 0.01666 0.02527 0.000001000.00000 53 D7 -0.00019 -0.00020 0.000001000.00000 54 D8 0.00202 -0.00093 0.000001000.00000 55 D9 -0.00639 -0.00066 0.000001000.00000 56 D10 0.00612 0.00048 0.000001000.00000 57 D11 0.00832 -0.00024 0.000001000.00000 58 D12 -0.00009 0.00003 0.000001000.00000 59 D13 -0.00245 0.00069 0.000001000.00000 60 D14 -0.00024 -0.00003 0.000001000.00000 61 D15 -0.00865 0.00024 0.000001000.00000 62 D16 -0.06298 -0.04854 0.000001000.00000 63 D17 0.01125 0.00587 0.000001000.00000 64 D18 -0.17077 -0.13314 0.000001000.00000 65 D19 -0.05839 -0.04711 0.000001000.00000 66 D20 0.01584 0.00731 0.000001000.00000 67 D21 -0.16619 -0.13170 0.000001000.00000 68 D22 -0.00007 0.00012 0.000001000.00000 69 D23 0.00111 -0.00970 0.000001000.00000 70 D24 -0.00666 -0.00746 0.000001000.00000 71 D25 -0.00130 0.00985 0.000001000.00000 72 D26 -0.00011 0.00002 0.000001000.00000 73 D27 -0.00788 0.00227 0.000001000.00000 74 D28 0.00674 0.00759 0.000001000.00000 75 D29 0.00793 -0.00223 0.000001000.00000 76 D30 0.00016 0.00001 0.000001000.00000 77 D31 0.06306 0.04815 0.000001000.00000 78 D32 0.05843 0.04705 0.000001000.00000 79 D33 -0.01087 -0.00594 0.000001000.00000 80 D34 -0.01551 -0.00705 0.000001000.00000 81 D35 0.17045 0.13263 0.000001000.00000 82 D36 0.16582 0.13152 0.000001000.00000 83 D37 0.05338 0.05988 0.000001000.00000 84 D38 -0.01703 -0.02715 0.000001000.00000 85 D39 0.16341 0.11859 0.000001000.00000 86 D40 0.05379 0.06178 0.000001000.00000 87 D41 -0.01662 -0.02525 0.000001000.00000 88 D42 0.16382 0.12049 0.000001000.00000 RFO step: Lambda0=1.466038218D-05 Lambda=-6.50848855D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05581507 RMS(Int)= 0.00240829 Iteration 2 RMS(Cart)= 0.00340645 RMS(Int)= 0.00066395 Iteration 3 RMS(Cart)= 0.00000908 RMS(Int)= 0.00066392 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60264 -0.00245 0.00000 0.00173 0.00175 2.60439 R2 4.23304 0.00118 0.00000 -0.17251 -0.17240 4.06064 R3 2.02662 0.00010 0.00000 0.00100 0.00100 2.02762 R4 2.02915 -0.00014 0.00000 -0.00049 -0.00049 2.02866 R5 2.60274 -0.00028 0.00000 0.00651 0.00648 2.60923 R6 2.03470 -0.00094 0.00000 0.00136 0.00136 2.03606 R7 4.21474 -0.00019 0.00000 -0.18202 -0.18212 4.03262 R8 2.02961 -0.00015 0.00000 -0.00114 -0.00114 2.02847 R9 2.02684 0.00014 0.00000 0.00061 0.00061 2.02745 R10 2.60278 -0.00031 0.00000 0.00647 0.00645 2.60923 R11 2.02962 -0.00015 0.00000 -0.00115 -0.00115 2.02847 R12 2.02684 0.00014 0.00000 0.00061 0.00061 2.02745 R13 2.60263 -0.00246 0.00000 0.00174 0.00177 2.60440 R14 2.03472 -0.00094 0.00000 0.00136 0.00136 2.03607 R15 2.02914 -0.00014 0.00000 -0.00048 -0.00048 2.02866 R16 2.02663 0.00010 0.00000 0.00099 0.00099 2.02762 A1 1.73004 0.00215 0.00000 0.06072 0.05993 1.78997 A2 2.10694 -0.00060 0.00000 -0.00678 -0.00957 2.09737 A3 2.08816 -0.00015 0.00000 -0.00854 -0.00847 2.07969 A4 1.70579 0.00225 0.00000 0.04127 0.04117 1.74696 A5 1.60961 -0.00247 0.00000 -0.03370 -0.03314 1.57647 A6 2.02341 -0.00002 0.00000 -0.01192 -0.01204 2.01138 A7 2.12072 0.00173 0.00000 -0.01180 -0.01233 2.10839 A8 2.05563 -0.00115 0.00000 0.00034 0.00021 2.05584 A9 2.05657 -0.00108 0.00000 -0.00010 -0.00022 2.05635 A10 1.73352 0.00229 0.00000 0.06228 0.06144 1.79496 A11 2.08554 -0.00030 0.00000 -0.00835 -0.00863 2.07691 A12 2.11020 -0.00078 0.00000 -0.01059 -0.01192 2.09828 A13 1.60009 -0.00196 0.00000 -0.01677 -0.01631 1.58378 A14 1.72729 0.00154 0.00000 0.01219 0.01254 1.73983 A15 2.01641 0.00028 0.00000 -0.00519 -0.00559 2.01082 A16 1.73330 0.00230 0.00000 0.06259 0.06176 1.79507 A17 1.60046 -0.00197 0.00000 -0.01712 -0.01665 1.58381 A18 1.72704 0.00156 0.00000 0.01228 0.01262 1.73966 A19 2.08553 -0.00029 0.00000 -0.00837 -0.00865 2.07688 A20 2.11019 -0.00078 0.00000 -0.01055 -0.01189 2.09830 A21 2.01647 0.00028 0.00000 -0.00524 -0.00563 2.01084 A22 2.12083 0.00173 0.00000 -0.01192 -0.01247 2.10836 A23 2.05660 -0.00110 0.00000 -0.00005 -0.00016 2.05644 A24 2.05549 -0.00114 0.00000 0.00038 0.00026 2.05575 A25 1.72968 0.00217 0.00000 0.06098 0.06020 1.78987 A26 1.60996 -0.00248 0.00000 -0.03404 -0.03347 1.57649 A27 1.70581 0.00224 0.00000 0.04144 0.04132 1.74713 A28 2.08832 -0.00016 0.00000 -0.00865 -0.00858 2.07974 A29 2.10678 -0.00060 0.00000 -0.00670 -0.00951 2.09727 A30 2.02342 -0.00002 0.00000 -0.01193 -0.01203 2.01139 D1 -1.27571 0.00491 0.00000 0.11407 0.11417 -1.16154 D2 1.52324 0.00303 0.00000 0.07607 0.07604 1.59928 D3 -3.10331 0.00098 0.00000 0.02657 0.02706 -3.07625 D4 -0.30436 -0.00090 0.00000 -0.01143 -0.01107 -0.31543 D5 0.43214 0.00325 0.00000 0.10862 0.10844 0.54057 D6 -3.05210 0.00138 0.00000 0.07063 0.07031 -2.98179 D7 0.00006 0.00000 0.00000 -0.00006 -0.00004 0.00002 D8 2.10337 -0.00038 0.00000 -0.00748 -0.00842 2.09495 D9 -2.14560 -0.00057 0.00000 -0.02080 -0.02267 -2.16828 D10 2.14597 0.00057 0.00000 0.02053 0.02241 2.16839 D11 -2.03390 0.00019 0.00000 0.01310 0.01403 -2.01987 D12 0.00031 0.00000 0.00000 -0.00021 -0.00022 0.00009 D13 -2.10307 0.00038 0.00000 0.00724 0.00820 -2.09487 D14 0.00024 0.00000 0.00000 -0.00018 -0.00018 0.00006 D15 2.03445 -0.00020 0.00000 -0.01350 -0.01443 2.02002 D16 1.27749 -0.00484 0.00000 -0.11322 -0.11338 1.16411 D17 -0.42060 -0.00383 0.00000 -0.12837 -0.12816 -0.54875 D18 3.13454 -0.00169 0.00000 -0.06020 -0.06067 3.07387 D19 -1.52128 -0.00295 0.00000 -0.07528 -0.07532 -1.59660 D20 3.06381 -0.00194 0.00000 -0.09044 -0.09010 2.97372 D21 0.33577 0.00020 0.00000 -0.02227 -0.02261 0.31316 D22 0.00009 0.00000 0.00000 -0.00002 -0.00004 0.00005 D23 -2.09888 0.00041 0.00000 0.00394 0.00429 -2.09460 D24 2.15651 0.00033 0.00000 0.01117 0.01192 2.16844 D25 2.09903 -0.00041 0.00000 -0.00395 -0.00432 2.09471 D26 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D27 -2.02774 -0.00008 0.00000 0.00724 0.00765 -2.02009 D28 -2.15648 -0.00033 0.00000 -0.01109 -0.01186 -2.16834 D29 2.02773 0.00008 0.00000 -0.00713 -0.00753 2.02020 D30 -0.00006 0.00000 0.00000 0.00010 0.00010 0.00005 D31 -1.27804 0.00486 0.00000 0.11367 0.11383 -1.16421 D32 1.52073 0.00297 0.00000 0.07565 0.07569 1.59641 D33 0.42036 0.00383 0.00000 0.12861 0.12839 0.54875 D34 -3.06406 0.00194 0.00000 0.09058 0.09024 -2.97381 D35 -3.13464 0.00169 0.00000 0.06033 0.06079 -3.07385 D36 -0.33587 -0.00020 0.00000 0.02231 0.02265 -0.31322 D37 1.27602 -0.00492 0.00000 -0.11444 -0.11454 1.16148 D38 -0.43205 -0.00326 0.00000 -0.10875 -0.10855 -0.54061 D39 3.10336 -0.00098 0.00000 -0.02658 -0.02706 3.07629 D40 -1.52295 -0.00303 0.00000 -0.07636 -0.07633 -1.59929 D41 3.05216 -0.00138 0.00000 -0.07067 -0.07035 2.98181 D42 0.30438 0.00090 0.00000 0.01150 0.01114 0.31553 Item Value Threshold Converged? Maximum Force 0.004917 0.000450 NO RMS Force 0.001808 0.000300 NO Maximum Displacement 0.249977 0.001800 NO RMS Displacement 0.055586 0.001200 NO Predicted change in Energy=-4.069466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038136 -1.588245 -1.870209 2 6 0 0.019711 -0.974932 -2.505973 3 6 0 0.137371 0.400753 -2.515780 4 6 0 0.499624 0.860505 -0.463654 5 6 0 0.486265 -0.382876 0.136584 6 6 0 -0.673322 -1.125310 0.196173 7 1 0 -1.088118 -2.658732 -1.817107 8 1 0 0.910674 -1.557016 -2.674002 9 1 0 1.423286 -0.906549 0.229548 10 1 0 -1.617198 -0.617338 0.255368 11 1 0 -0.659326 -2.114709 0.611092 12 1 0 -1.984057 -1.082845 -1.822772 13 1 0 -0.753631 0.999312 -2.507084 14 1 0 0.996268 0.866164 -2.959358 15 1 0 -0.386674 1.465023 -0.428105 16 1 0 1.419769 1.403706 -0.560275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378182 0.000000 3 C 2.398894 1.380743 0.000000 4 C 3.215506 2.787510 2.133969 0.000000 5 C 2.793552 2.747965 2.787623 1.380746 0.000000 6 C 2.148798 2.793653 3.215709 2.398882 1.378188 7 H 1.072968 2.130024 3.369038 4.091184 3.387494 8 H 2.108297 1.077438 2.110899 3.301365 3.075406 9 H 3.306401 3.075350 3.301431 2.110962 1.077444 10 H 2.407499 3.229914 3.434280 2.679915 2.119820 11 H 2.564668 3.387665 4.091407 3.368998 2.129973 12 H 1.073521 2.119786 2.679884 3.434018 3.229787 13 H 2.679926 2.120306 1.073421 2.401150 3.230599 14 H 3.368852 2.132805 1.072880 2.544647 3.377138 15 H 3.438969 3.230489 2.401183 1.073420 2.120289 16 H 4.087664 3.376955 2.544496 1.072879 2.132819 6 7 8 9 10 6 C 0.000000 7 H 2.564515 0.000000 8 H 3.306556 2.437871 0.000000 9 H 2.108254 3.683218 3.019351 0.000000 10 H 1.073519 2.956749 3.981750 3.054317 0.000000 11 H 1.072970 2.525070 3.683445 2.437725 1.812782 12 H 2.407482 1.812777 3.054325 3.981593 2.161006 13 H 3.439196 3.737544 3.054928 3.982516 3.315184 14 H 4.087894 4.251387 2.441425 3.673415 4.400619 15 H 2.679872 4.407573 3.982447 3.054966 2.513474 16 H 3.368852 4.936854 3.673268 2.441539 3.738056 11 12 13 14 15 11 H 0.000000 12 H 2.956916 0.000000 13 H 4.407839 2.513485 0.000000 14 H 4.937076 3.738021 1.812299 0.000000 15 H 3.737479 3.314869 2.161874 2.945913 0.000000 16 H 4.251351 4.400326 2.945721 2.494776 1.812309 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073694 1.199864 -0.183276 2 6 0 -1.373982 0.001154 0.426894 3 6 0 -1.067689 -1.199023 -0.183197 4 6 0 1.066280 -1.200134 -0.183223 5 6 0 1.373983 -0.000337 0.426912 6 6 0 1.075103 1.198731 -0.183259 7 1 0 -1.261255 2.125771 0.325424 8 1 0 -1.509714 0.001665 1.495748 9 1 0 1.509637 0.000091 1.495781 10 1 0 1.081256 1.255984 -1.255232 11 1 0 1.263814 2.124367 0.325515 12 1 0 -1.079749 1.257056 -1.255256 13 1 0 -1.081665 -1.256428 -1.254991 14 1 0 -1.248658 -2.125597 0.326492 15 1 0 1.080208 -1.257490 -1.255018 16 1 0 1.246117 -2.126947 0.326431 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5568409 3.7925925 2.4108835 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5836735261 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\new_boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000132 -0.000047 0.000050 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602094135 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001700089 -0.001701952 0.000812235 2 6 -0.003065082 0.000005920 -0.001961559 3 6 0.003227851 0.001336891 0.003763752 4 6 0.001733663 -0.000579226 -0.004803707 5 6 -0.002256711 0.001043519 0.002655210 6 6 0.001474868 -0.001999661 -0.000537255 7 1 -0.000364326 -0.000420115 -0.000586699 8 1 -0.001458775 0.000414972 -0.001604855 9 1 -0.000879236 0.001161599 0.001667460 10 1 0.000305608 0.000311754 0.002494763 11 1 -0.000128879 -0.000115400 0.000781674 12 1 -0.000549988 -0.000775700 -0.002347527 13 1 -0.000419806 -0.000237004 -0.002913495 14 1 -0.000224269 -0.000089212 -0.001642129 15 1 0.000573634 0.001024978 0.002709265 16 1 0.000331360 0.000618636 0.001512868 ------------------------------------------------------------------- Cartesian Forces: Max 0.004803707 RMS 0.001702030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004129868 RMS 0.001124651 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19497 0.00602 0.01452 0.01622 0.02073 Eigenvalues --- 0.02471 0.04119 0.04957 0.05239 0.06166 Eigenvalues --- 0.06271 0.06383 0.06593 0.06599 0.07031 Eigenvalues --- 0.07923 0.08190 0.08269 0.08291 0.08694 Eigenvalues --- 0.09658 0.09826 0.14877 0.14902 0.15758 Eigenvalues --- 0.16158 0.19090 0.30992 0.36029 0.36030 Eigenvalues --- 0.36030 0.36031 0.36057 0.36058 0.36058 Eigenvalues --- 0.36064 0.36369 0.38369 0.39307 0.39951 Eigenvalues --- 0.41484 0.482631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.59520 -0.56636 0.18296 0.18283 -0.17437 R10 D21 D36 D18 D35 1 -0.17400 -0.12847 0.12828 -0.12803 0.12751 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06333 0.18296 -0.00191 -0.19497 2 R2 -0.58085 -0.56636 0.00000 0.00602 3 R3 0.00403 -0.00101 0.00000 0.01452 4 R4 0.00334 -0.00103 0.00304 0.01622 5 R5 -0.06375 -0.17437 0.00001 0.02073 6 R6 0.00000 0.01658 -0.00101 0.02471 7 R7 0.58292 0.59520 0.00000 0.04119 8 R8 -0.00345 0.00109 -0.00006 0.04957 9 R9 -0.00414 -0.00209 0.00000 0.05239 10 R10 -0.06385 -0.17400 0.00083 0.06166 11 R11 -0.00345 0.00110 0.00000 0.06271 12 R12 -0.00414 -0.00207 0.00001 0.06383 13 R13 0.06321 0.18283 -0.00005 0.06593 14 R14 0.00000 0.01671 0.00000 0.06599 15 R15 0.00334 -0.00103 0.00404 0.07031 16 R16 0.00403 -0.00100 0.00000 0.07923 17 A1 0.11091 0.10182 -0.00082 0.08190 18 A2 -0.04141 -0.03100 0.00230 0.08269 19 A3 -0.01689 -0.02213 -0.00002 0.08291 20 A4 0.04027 -0.00164 0.00001 0.08694 21 A5 0.00797 0.02654 0.00107 0.09658 22 A6 -0.01599 -0.00586 0.00187 0.09826 23 A7 -0.00019 -0.03128 -0.00020 0.14877 24 A8 -0.01035 0.01796 0.00001 0.14902 25 A9 0.01002 0.01203 0.00000 0.15758 26 A10 -0.10797 -0.09615 -0.00011 0.16158 27 A11 0.01805 0.02490 0.00001 0.19090 28 A12 0.04112 0.03100 0.00615 0.30992 29 A13 -0.01129 -0.00164 0.00039 0.36029 30 A14 -0.04067 -0.02676 0.00000 0.36030 31 A15 0.01629 0.00314 0.00000 0.36030 32 A16 -0.10650 -0.09572 -0.00005 0.36031 33 A17 -0.01176 -0.00157 0.00024 0.36057 34 A18 -0.04111 -0.02683 0.00000 0.36058 35 A19 0.01802 0.02496 0.00000 0.36058 36 A20 0.04098 0.03074 0.00072 0.36064 37 A21 0.01616 0.00314 0.00000 0.36369 38 A22 -0.00050 -0.03155 -0.00490 0.38369 39 A23 0.01016 0.01258 0.00008 0.39307 40 A24 -0.01022 0.01781 0.00208 0.39951 41 A25 0.11028 0.10135 -0.00003 0.41484 42 A26 0.00767 0.02630 -0.00167 0.48263 43 A27 0.04118 -0.00080 0.000001000.00000 44 A28 -0.01680 -0.02184 0.000001000.00000 45 A29 -0.04157 -0.03134 0.000001000.00000 46 A30 -0.01589 -0.00586 0.000001000.00000 47 D1 -0.05390 -0.06152 0.000001000.00000 48 D2 -0.05333 -0.06233 0.000001000.00000 49 D3 -0.16272 -0.11669 0.000001000.00000 50 D4 -0.16215 -0.11751 0.000001000.00000 51 D5 0.01617 0.02358 0.000001000.00000 52 D6 0.01674 0.02276 0.000001000.00000 53 D7 -0.00016 -0.00019 0.000001000.00000 54 D8 -0.00060 -0.00221 0.000001000.00000 55 D9 -0.01148 -0.00298 0.000001000.00000 56 D10 0.01121 0.00279 0.000001000.00000 57 D11 0.01076 0.00078 0.000001000.00000 58 D12 -0.00011 0.00001 0.000001000.00000 59 D13 0.00021 0.00198 0.000001000.00000 60 D14 -0.00024 -0.00003 0.000001000.00000 61 D15 -0.01111 -0.00080 0.000001000.00000 62 D16 -0.06000 -0.04158 0.000001000.00000 63 D17 0.01176 0.00962 0.000001000.00000 64 D18 -0.16745 -0.12803 0.000001000.00000 65 D19 -0.05627 -0.04201 0.000001000.00000 66 D20 0.01549 0.00919 0.000001000.00000 67 D21 -0.16372 -0.12847 0.000001000.00000 68 D22 -0.00007 0.00014 0.000001000.00000 69 D23 0.00008 -0.01124 0.000001000.00000 70 D24 -0.01012 -0.01154 0.000001000.00000 71 D25 -0.00026 0.01139 0.000001000.00000 72 D26 -0.00011 0.00001 0.000001000.00000 73 D27 -0.01031 -0.00029 0.000001000.00000 74 D28 0.01020 0.01168 0.000001000.00000 75 D29 0.01035 0.00030 0.000001000.00000 76 D30 0.00015 0.00000 0.000001000.00000 77 D31 0.06008 0.04114 0.000001000.00000 78 D32 0.05631 0.04191 0.000001000.00000 79 D33 -0.01138 -0.00970 0.000001000.00000 80 D34 -0.01515 -0.00893 0.000001000.00000 81 D35 0.16711 0.12751 0.000001000.00000 82 D36 0.16334 0.12828 0.000001000.00000 83 D37 0.05320 0.06154 0.000001000.00000 84 D38 -0.01617 -0.02308 0.000001000.00000 85 D39 0.16262 0.11727 0.000001000.00000 86 D40 0.05267 0.06187 0.000001000.00000 87 D41 -0.01670 -0.02276 0.000001000.00000 88 D42 0.16209 0.11760 0.000001000.00000 RFO step: Lambda0=1.880414731D-05 Lambda=-1.13126080D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01530988 RMS(Int)= 0.00027329 Iteration 2 RMS(Cart)= 0.00024648 RMS(Int)= 0.00018209 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00018209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60439 0.00060 0.00000 0.00653 0.00653 2.61092 R2 4.06064 0.00413 0.00000 -0.03402 -0.03402 4.02662 R3 2.02762 0.00041 0.00000 0.00154 0.00154 2.02916 R4 2.02866 0.00002 0.00000 0.00014 0.00014 2.02880 R5 2.60923 0.00182 0.00000 0.00690 0.00690 2.61612 R6 2.03606 -0.00118 0.00000 -0.00048 -0.00048 2.03558 R7 4.03262 0.00261 0.00000 -0.02294 -0.02295 4.00967 R8 2.02847 0.00019 0.00000 0.00066 0.00066 2.02914 R9 2.02745 0.00046 0.00000 0.00164 0.00164 2.02909 R10 2.60923 0.00181 0.00000 0.00693 0.00693 2.61616 R11 2.02847 0.00019 0.00000 0.00067 0.00067 2.02913 R12 2.02745 0.00046 0.00000 0.00164 0.00164 2.02909 R13 2.60440 0.00060 0.00000 0.00653 0.00653 2.61093 R14 2.03607 -0.00119 0.00000 -0.00049 -0.00049 2.03559 R15 2.02866 0.00002 0.00000 0.00014 0.00014 2.02880 R16 2.02762 0.00041 0.00000 0.00154 0.00154 2.02916 A1 1.78997 -0.00032 0.00000 0.01151 0.01142 1.80139 A2 2.09737 -0.00006 0.00000 -0.00402 -0.00439 2.09298 A3 2.07969 -0.00045 0.00000 -0.00809 -0.00850 2.07119 A4 1.74696 0.00103 0.00000 0.01578 0.01586 1.76282 A5 1.57647 0.00101 0.00000 0.02112 0.02119 1.59766 A6 2.01138 -0.00026 0.00000 -0.01019 -0.01069 2.00069 A7 2.10839 0.00288 0.00000 0.00437 0.00430 2.11269 A8 2.05584 -0.00133 0.00000 -0.00108 -0.00105 2.05478 A9 2.05635 -0.00153 0.00000 -0.00249 -0.00246 2.05389 A10 1.79496 -0.00012 0.00000 0.00933 0.00924 1.80420 A11 2.07691 -0.00046 0.00000 -0.00649 -0.00697 2.06994 A12 2.09828 -0.00044 0.00000 -0.00762 -0.00794 2.09034 A13 1.58378 0.00122 0.00000 0.02761 0.02765 1.61143 A14 1.73983 0.00147 0.00000 0.01445 0.01457 1.75441 A15 2.01082 -0.00027 0.00000 -0.00949 -0.01009 2.00073 A16 1.79507 -0.00014 0.00000 0.00933 0.00924 1.80431 A17 1.58381 0.00122 0.00000 0.02754 0.02759 1.61140 A18 1.73966 0.00149 0.00000 0.01460 0.01471 1.75438 A19 2.07688 -0.00046 0.00000 -0.00652 -0.00700 2.06988 A20 2.09830 -0.00044 0.00000 -0.00759 -0.00791 2.09039 A21 2.01084 -0.00027 0.00000 -0.00953 -0.01012 2.00072 A22 2.10836 0.00289 0.00000 0.00434 0.00427 2.11263 A23 2.05644 -0.00154 0.00000 -0.00247 -0.00244 2.05399 A24 2.05575 -0.00132 0.00000 -0.00103 -0.00100 2.05475 A25 1.78987 -0.00031 0.00000 0.01162 0.01153 1.80140 A26 1.57649 0.00101 0.00000 0.02105 0.02112 1.59761 A27 1.74713 0.00101 0.00000 0.01571 0.01578 1.76291 A28 2.07974 -0.00046 0.00000 -0.00815 -0.00856 2.07118 A29 2.09727 -0.00005 0.00000 -0.00393 -0.00430 2.09298 A30 2.01139 -0.00026 0.00000 -0.01022 -0.01071 2.00068 D1 -1.16154 0.00105 0.00000 0.02265 0.02273 -1.13881 D2 1.59928 0.00075 0.00000 0.02442 0.02446 1.62374 D3 -3.07625 0.00003 0.00000 -0.00314 -0.00299 -3.07924 D4 -0.31543 -0.00027 0.00000 -0.00137 -0.00126 -0.31669 D5 0.54057 0.00192 0.00000 0.05205 0.05193 0.59250 D6 -2.98179 0.00162 0.00000 0.05381 0.05366 -2.92813 D7 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D8 2.09495 -0.00025 0.00000 -0.00144 -0.00143 2.09351 D9 -2.16828 -0.00022 0.00000 -0.00619 -0.00617 -2.17445 D10 2.16839 0.00022 0.00000 0.00593 0.00591 2.17429 D11 -2.01987 -0.00003 0.00000 0.00457 0.00455 -2.01532 D12 0.00009 0.00000 0.00000 -0.00018 -0.00019 -0.00009 D13 -2.09487 0.00025 0.00000 0.00122 0.00122 -2.09365 D14 0.00006 0.00000 0.00000 -0.00014 -0.00014 -0.00008 D15 2.02002 0.00003 0.00000 -0.00489 -0.00488 2.01515 D16 1.16411 -0.00096 0.00000 -0.02376 -0.02381 1.14030 D17 -0.54875 -0.00218 0.00000 -0.05998 -0.05985 -0.60861 D18 3.07387 0.00059 0.00000 -0.00271 -0.00288 3.07099 D19 -1.59660 -0.00070 0.00000 -0.02582 -0.02584 -1.62244 D20 2.97372 -0.00193 0.00000 -0.06204 -0.06188 2.91184 D21 0.31316 0.00085 0.00000 -0.00477 -0.00491 0.30825 D22 0.00005 0.00000 0.00000 -0.00009 -0.00009 -0.00004 D23 -2.09460 0.00017 0.00000 -0.00216 -0.00220 -2.09679 D24 2.16844 0.00006 0.00000 0.00075 0.00065 2.16909 D25 2.09471 -0.00016 0.00000 0.00203 0.00207 2.09678 D26 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D27 -2.02009 -0.00011 0.00000 0.00287 0.00281 -2.01729 D28 -2.16834 -0.00006 0.00000 -0.00084 -0.00075 -2.16908 D29 2.02020 0.00011 0.00000 -0.00292 -0.00285 2.01735 D30 0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 D31 -1.16421 0.00096 0.00000 0.02394 0.02400 -1.14021 D32 1.59641 0.00071 0.00000 0.02612 0.02614 1.62255 D33 0.54875 0.00218 0.00000 0.06007 0.05995 0.60870 D34 -2.97381 0.00193 0.00000 0.06225 0.06209 -2.91172 D35 -3.07385 -0.00059 0.00000 0.00272 0.00288 -3.07096 D36 -0.31322 -0.00085 0.00000 0.00489 0.00502 -0.30820 D37 1.16148 -0.00105 0.00000 -0.02263 -0.02271 1.13877 D38 -0.54061 -0.00192 0.00000 -0.05199 -0.05188 -0.59248 D39 3.07629 -0.00003 0.00000 0.00318 0.00304 3.07933 D40 -1.59929 -0.00075 0.00000 -0.02451 -0.02455 -1.62383 D41 2.98181 -0.00162 0.00000 -0.05387 -0.05371 2.92810 D42 0.31553 0.00027 0.00000 0.00131 0.00120 0.31672 Item Value Threshold Converged? Maximum Force 0.004130 0.000450 NO RMS Force 0.001125 0.000300 NO Maximum Displacement 0.064230 0.001800 NO RMS Displacement 0.015342 0.001200 NO Predicted change in Energy=-5.724536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.036562 -1.591811 -1.860360 2 6 0 0.012650 -0.973213 -2.512598 3 6 0 0.141110 0.405207 -2.511121 4 6 0 0.501442 0.862333 -0.470694 5 6 0 0.481715 -0.378068 0.143806 6 6 0 -0.674776 -1.132688 0.188690 7 1 0 -1.087391 -2.663783 -1.824293 8 1 0 0.896051 -1.557871 -2.707783 9 1 0 1.420650 -0.892263 0.263537 10 1 0 -1.617594 -0.625899 0.271537 11 1 0 -0.656097 -2.116306 0.618994 12 1 0 -1.989201 -1.097513 -1.832905 13 1 0 -0.749613 1.004457 -2.533435 14 1 0 0.998856 0.861171 -2.968613 15 1 0 -0.374483 1.480356 -0.409143 16 1 0 1.425750 1.402803 -0.551173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381638 0.000000 3 C 2.408003 1.384393 0.000000 4 C 3.212390 2.788820 2.121827 0.000000 5 C 2.791955 2.762372 2.788937 1.384411 0.000000 6 C 2.130795 2.791942 3.212440 2.407984 1.381643 7 H 1.073783 2.131169 3.376336 4.097575 3.400000 8 H 2.110514 1.077182 2.112413 3.319288 3.113706 9 H 3.322378 3.113831 3.319545 2.112498 1.077186 10 H 2.411549 3.244954 3.449551 2.693706 2.117743 11 H 2.562624 3.400110 4.097704 3.376330 2.131171 12 H 1.073595 2.117744 2.693765 3.449626 3.245060 13 H 2.697402 2.119589 1.073772 2.416659 3.255022 14 H 3.374651 2.132021 1.073746 2.546963 3.389734 15 H 3.461587 3.254903 2.416629 1.073772 2.119568 16 H 4.092024 3.389615 2.546939 1.073746 2.132065 6 7 8 9 10 6 C 0.000000 7 H 2.562539 0.000000 8 H 3.322324 2.436727 0.000000 9 H 2.110502 3.713165 3.089819 0.000000 10 H 1.073594 2.970958 4.007909 3.049908 0.000000 11 H 1.073785 2.540747 3.713281 2.436700 1.807350 12 H 2.411596 1.807356 3.049922 4.008027 2.188421 13 H 3.461641 3.751395 3.050268 4.016298 3.358470 14 H 4.092075 4.252904 2.435234 3.701248 4.422189 15 H 2.697328 4.436753 4.016071 3.050299 2.538692 16 H 3.374659 4.947105 3.700965 2.435387 3.748924 11 12 13 14 15 11 H 0.000000 12 H 2.971012 0.000000 13 H 4.436859 2.538819 0.000000 14 H 4.947237 3.748968 1.807500 0.000000 15 H 3.751312 3.358544 2.209031 2.969905 0.000000 16 H 4.252941 4.422252 2.969890 2.513886 1.807492 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.065151 1.204067 -0.180480 2 6 0 -1.381161 0.000990 0.420906 3 6 0 -1.061189 -1.203933 -0.181027 4 6 0 1.060637 -1.204350 -0.181001 5 6 0 1.381211 0.000454 0.420891 6 6 0 1.065644 1.203628 -0.180547 7 1 0 -1.269871 2.127235 0.328303 8 1 0 -1.544810 0.000561 1.485585 9 1 0 1.545009 0.000073 1.485551 10 1 0 1.094410 1.267115 -1.251876 11 1 0 1.270877 2.126744 0.328128 12 1 0 -1.094011 1.267653 -1.251801 13 1 0 -1.104809 -1.271144 -1.251805 14 1 0 -1.257421 -2.125647 0.333625 15 1 0 1.104222 -1.271558 -1.251781 16 1 0 1.256465 -2.126169 0.333618 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5396155 3.7946889 2.4012528 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2726659418 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\new_boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000141 -0.000011 -0.000176 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602683855 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001464002 -0.000524314 -0.002736663 2 6 -0.002159245 0.000407631 -0.000738660 3 6 0.001376884 -0.001170623 0.000859231 4 6 0.001106152 -0.001524054 -0.000684054 5 6 -0.001827432 0.000839486 0.001155324 6 6 0.002312230 0.000558960 0.002068490 7 1 0.000399204 -0.000127487 0.000009014 8 1 -0.000731689 0.000388622 0.000009534 9 1 -0.000720251 0.000411598 0.000063711 10 1 -0.000497626 0.000210541 0.000128372 11 1 0.000382099 -0.000150632 -0.000091215 12 1 -0.000525268 0.000174014 -0.000032933 13 1 -0.000356725 0.000418691 0.000181658 14 1 -0.000031296 -0.000289106 -0.000741373 15 1 -0.000426335 0.000332061 -0.000214199 16 1 0.000235294 0.000044612 0.000763763 ------------------------------------------------------------------- Cartesian Forces: Max 0.002736663 RMS 0.000945519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002616592 RMS 0.000577859 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19442 0.00603 0.01427 0.01637 0.02069 Eigenvalues --- 0.02433 0.04176 0.04868 0.05328 0.06024 Eigenvalues --- 0.06257 0.06476 0.06661 0.06698 0.07139 Eigenvalues --- 0.07901 0.08164 0.08246 0.08263 0.08661 Eigenvalues --- 0.09812 0.09972 0.14897 0.14926 0.15911 Eigenvalues --- 0.16217 0.19188 0.30726 0.36028 0.36030 Eigenvalues --- 0.36030 0.36034 0.36057 0.36058 0.36058 Eigenvalues --- 0.36064 0.36369 0.38276 0.39296 0.39936 Eigenvalues --- 0.41517 0.482401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.60534 -0.55789 0.18183 0.18170 -0.17545 R10 D18 D21 D36 D35 1 -0.17508 -0.12556 -0.12538 0.12516 0.12502 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06324 0.18183 -0.00199 -0.19442 2 R2 -0.58089 -0.55789 0.00000 0.00603 3 R3 0.00405 -0.00123 0.00000 0.01427 4 R4 0.00336 -0.00106 -0.00043 0.01637 5 R5 -0.06343 -0.17545 0.00000 0.02069 6 R6 0.00000 0.01643 -0.00041 0.02433 7 R7 0.58443 0.60534 0.00000 0.04176 8 R8 -0.00343 0.00100 0.00033 0.04868 9 R9 -0.00412 -0.00232 0.00000 0.05328 10 R10 -0.06353 -0.17508 0.00044 0.06024 11 R11 -0.00343 0.00101 0.00000 0.06257 12 R12 -0.00412 -0.00230 0.00000 0.06476 13 R13 0.06312 0.18170 0.00000 0.06661 14 R14 0.00000 0.01655 0.00009 0.06698 15 R15 0.00336 -0.00107 0.00010 0.07139 16 R16 0.00405 -0.00123 0.00000 0.07901 17 A1 0.11027 0.09878 -0.00012 0.08164 18 A2 -0.04469 -0.03230 -0.00016 0.08246 19 A3 -0.02024 -0.02290 0.00000 0.08263 20 A4 0.04134 -0.00459 0.00000 0.08661 21 A5 0.00878 0.02198 -0.00041 0.09812 22 A6 -0.01836 -0.00502 -0.00012 0.09972 23 A7 -0.00003 -0.03077 -0.00004 0.14897 24 A8 -0.01005 0.01770 0.00001 0.14926 25 A9 0.00975 0.01160 -0.00002 0.15911 26 A10 -0.10841 -0.09807 -0.00094 0.16217 27 A11 0.02172 0.02923 0.00001 0.19188 28 A12 0.04411 0.03512 0.00214 0.30726 29 A13 -0.01070 -0.00773 0.00077 0.36028 30 A14 -0.04178 -0.03101 0.00000 0.36030 31 A15 0.01888 0.00783 0.00000 0.36030 32 A16 -0.10694 -0.09764 0.00083 0.36034 33 A17 -0.01117 -0.00765 -0.00004 0.36057 34 A18 -0.04221 -0.03111 0.00000 0.36058 35 A19 0.02165 0.02928 0.00000 0.36058 36 A20 0.04397 0.03486 -0.00005 0.36064 37 A21 0.01877 0.00784 0.00000 0.36369 38 A22 -0.00033 -0.03102 -0.00137 0.38276 39 A23 0.00989 0.01214 0.00003 0.39296 40 A24 -0.00991 0.01753 0.00043 0.39936 41 A25 0.10964 0.09830 0.00000 0.41517 42 A26 0.00849 0.02176 -0.00396 0.48240 43 A27 0.04224 -0.00374 0.000001000.00000 44 A28 -0.02014 -0.02259 0.000001000.00000 45 A29 -0.04486 -0.03267 0.000001000.00000 46 A30 -0.01827 -0.00502 0.000001000.00000 47 D1 -0.05396 -0.06625 0.000001000.00000 48 D2 -0.05288 -0.06771 0.000001000.00000 49 D3 -0.16240 -0.11514 0.000001000.00000 50 D4 -0.16132 -0.11660 0.000001000.00000 51 D5 0.01512 0.01081 0.000001000.00000 52 D6 0.01620 0.00934 0.000001000.00000 53 D7 -0.00016 -0.00017 0.000001000.00000 54 D8 -0.00045 -0.00111 0.000001000.00000 55 D9 -0.01209 -0.00175 0.000001000.00000 56 D10 0.01182 0.00164 0.000001000.00000 57 D11 0.01153 0.00070 0.000001000.00000 58 D12 -0.00011 0.00006 0.000001000.00000 59 D13 0.00005 0.00094 0.000001000.00000 60 D14 -0.00024 0.00000 0.000001000.00000 61 D15 -0.01188 -0.00064 0.000001000.00000 62 D16 -0.05810 -0.03476 0.000001000.00000 63 D17 0.01193 0.02302 0.000001000.00000 64 D18 -0.16532 -0.12556 0.000001000.00000 65 D19 -0.05504 -0.03458 0.000001000.00000 66 D20 0.01499 0.02319 0.000001000.00000 67 D21 -0.16226 -0.12538 0.000001000.00000 68 D22 -0.00006 0.00017 0.000001000.00000 69 D23 0.00045 -0.01005 0.000001000.00000 70 D24 -0.01064 -0.01221 0.000001000.00000 71 D25 -0.00064 0.01024 0.000001000.00000 72 D26 -0.00013 0.00002 0.000001000.00000 73 D27 -0.01121 -0.00214 0.000001000.00000 74 D28 0.01073 0.01238 0.000001000.00000 75 D29 0.01124 0.00215 0.000001000.00000 76 D30 0.00016 0.00000 0.000001000.00000 77 D31 0.05818 0.03427 0.000001000.00000 78 D32 0.05508 0.03440 0.000001000.00000 79 D33 -0.01155 -0.02313 0.000001000.00000 80 D34 -0.01465 -0.02299 0.000001000.00000 81 D35 0.16498 0.12502 0.000001000.00000 82 D36 0.16189 0.12516 0.000001000.00000 83 D37 0.05326 0.06627 0.000001000.00000 84 D38 -0.01512 -0.01033 0.000001000.00000 85 D39 0.16230 0.11570 0.000001000.00000 86 D40 0.05222 0.06728 0.000001000.00000 87 D41 -0.01617 -0.00933 0.000001000.00000 88 D42 0.16126 0.11670 0.000001000.00000 RFO step: Lambda0=2.034293653D-05 Lambda=-8.80947592D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00434180 RMS(Int)= 0.00001865 Iteration 2 RMS(Cart)= 0.00002067 RMS(Int)= 0.00000780 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61092 -0.00151 0.00000 0.00029 0.00029 2.61121 R2 4.02662 0.00262 0.00000 -0.01058 -0.01058 4.01603 R3 2.02916 0.00011 0.00000 0.00041 0.00041 2.02957 R4 2.02880 0.00055 0.00000 0.00172 0.00172 2.03052 R5 2.61612 -0.00078 0.00000 -0.00308 -0.00308 2.61304 R6 2.03558 -0.00081 0.00000 -0.00107 -0.00107 2.03450 R7 4.00967 0.00070 0.00000 0.00440 0.00440 4.01407 R8 2.02914 0.00053 0.00000 0.00166 0.00166 2.03080 R9 2.02909 0.00017 0.00000 0.00055 0.00055 2.02963 R10 2.61616 -0.00080 0.00000 -0.00311 -0.00311 2.61305 R11 2.02913 0.00053 0.00000 0.00166 0.00166 2.03080 R12 2.02909 0.00017 0.00000 0.00054 0.00054 2.02963 R13 2.61093 -0.00151 0.00000 0.00028 0.00028 2.61121 R14 2.03559 -0.00082 0.00000 -0.00108 -0.00108 2.03451 R15 2.02880 0.00055 0.00000 0.00172 0.00172 2.03052 R16 2.02916 0.00011 0.00000 0.00041 0.00041 2.02957 A1 1.80139 -0.00005 0.00000 0.00534 0.00533 1.80672 A2 2.09298 -0.00025 0.00000 -0.00412 -0.00414 2.08885 A3 2.07119 0.00014 0.00000 0.00027 0.00026 2.07145 A4 1.76282 0.00046 0.00000 0.00253 0.00255 1.76537 A5 1.59766 -0.00040 0.00000 0.00085 0.00085 1.59851 A6 2.00069 0.00011 0.00000 -0.00055 -0.00057 2.00012 A7 2.11269 0.00121 0.00000 0.00155 0.00153 2.11422 A8 2.05478 -0.00059 0.00000 -0.00176 -0.00176 2.05302 A9 2.05389 -0.00070 0.00000 -0.00231 -0.00232 2.05157 A10 1.80420 0.00026 0.00000 0.00271 0.00269 1.80690 A11 2.06994 0.00017 0.00000 0.00172 0.00172 2.07166 A12 2.09034 -0.00044 0.00000 -0.00330 -0.00331 2.08703 A13 1.61143 -0.00060 0.00000 -0.00291 -0.00291 1.60852 A14 1.75441 0.00074 0.00000 0.00381 0.00382 1.75823 A15 2.00073 0.00006 0.00000 -0.00027 -0.00027 2.00046 A16 1.80431 0.00026 0.00000 0.00269 0.00267 1.80698 A17 1.61140 -0.00060 0.00000 -0.00293 -0.00292 1.60847 A18 1.75438 0.00074 0.00000 0.00385 0.00386 1.75824 A19 2.06988 0.00017 0.00000 0.00175 0.00175 2.07163 A20 2.09039 -0.00044 0.00000 -0.00334 -0.00335 2.08704 A21 2.00072 0.00006 0.00000 -0.00026 -0.00026 2.00046 A22 2.11263 0.00121 0.00000 0.00155 0.00153 2.11416 A23 2.05399 -0.00071 0.00000 -0.00235 -0.00236 2.05164 A24 2.05475 -0.00058 0.00000 -0.00172 -0.00172 2.05303 A25 1.80140 -0.00005 0.00000 0.00534 0.00533 1.80673 A26 1.59761 -0.00040 0.00000 0.00085 0.00085 1.59846 A27 1.76291 0.00045 0.00000 0.00250 0.00252 1.76543 A28 2.07118 0.00014 0.00000 0.00028 0.00026 2.07145 A29 2.09298 -0.00025 0.00000 -0.00411 -0.00412 2.08885 A30 2.00068 0.00011 0.00000 -0.00055 -0.00056 2.00011 D1 -1.13881 0.00095 0.00000 0.00844 0.00844 -1.13036 D2 1.62374 0.00053 0.00000 0.00049 0.00049 1.62424 D3 -3.07924 0.00053 0.00000 0.00345 0.00347 -3.07578 D4 -0.31669 0.00011 0.00000 -0.00449 -0.00448 -0.32117 D5 0.59250 0.00049 0.00000 0.01270 0.01270 0.60520 D6 -2.92813 0.00007 0.00000 0.00476 0.00475 -2.92338 D7 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D8 2.09351 0.00003 0.00000 0.00141 0.00141 2.09492 D9 -2.17445 0.00010 0.00000 0.00134 0.00133 -2.17311 D10 2.17429 -0.00010 0.00000 -0.00136 -0.00136 2.17294 D11 -2.01532 -0.00008 0.00000 0.00006 0.00006 -2.01526 D12 -0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00011 D13 -2.09365 -0.00002 0.00000 -0.00143 -0.00143 -2.09508 D14 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00009 D15 2.01515 0.00008 0.00000 -0.00008 -0.00008 2.01506 D16 1.14030 -0.00079 0.00000 -0.00980 -0.00979 1.13051 D17 -0.60861 -0.00029 0.00000 -0.00854 -0.00854 -0.61714 D18 3.07099 0.00011 0.00000 -0.00471 -0.00472 3.06628 D19 -1.62244 -0.00039 0.00000 -0.00197 -0.00197 -1.62440 D20 2.91184 0.00010 0.00000 -0.00071 -0.00071 2.91113 D21 0.30825 0.00050 0.00000 0.00312 0.00311 0.31137 D22 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D23 -2.09679 -0.00005 0.00000 -0.00144 -0.00144 -2.09823 D24 2.16909 -0.00008 0.00000 -0.00103 -0.00102 2.16807 D25 2.09678 0.00005 0.00000 0.00143 0.00143 2.09820 D26 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D27 -2.01729 -0.00003 0.00000 0.00040 0.00040 -2.01689 D28 -2.16908 0.00008 0.00000 0.00101 0.00100 -2.16808 D29 2.01735 0.00003 0.00000 -0.00044 -0.00044 2.01690 D30 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00002 D31 -1.14021 0.00079 0.00000 0.00977 0.00977 -1.13045 D32 1.62255 0.00040 0.00000 0.00196 0.00196 1.62451 D33 0.60870 0.00029 0.00000 0.00848 0.00848 0.61718 D34 -2.91172 -0.00010 0.00000 0.00068 0.00067 -2.91105 D35 -3.07096 -0.00011 0.00000 0.00467 0.00467 -3.06629 D36 -0.30820 -0.00050 0.00000 -0.00314 -0.00314 -0.31133 D37 1.13877 -0.00094 0.00000 -0.00840 -0.00840 1.13037 D38 -0.59248 -0.00048 0.00000 -0.01265 -0.01265 -0.60513 D39 3.07933 -0.00053 0.00000 -0.00344 -0.00346 3.07587 D40 -1.62383 -0.00052 0.00000 -0.00045 -0.00045 -1.62429 D41 2.92810 -0.00007 0.00000 -0.00471 -0.00470 2.92339 D42 0.31672 -0.00011 0.00000 0.00450 0.00449 0.32121 Item Value Threshold Converged? Maximum Force 0.002617 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.012621 0.001800 NO RMS Displacement 0.004344 0.001200 NO Predicted change in Energy=-3.395821D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035863 -1.591360 -1.857669 2 6 0 0.008806 -0.972003 -2.516766 3 6 0 0.141385 0.404380 -2.512188 4 6 0 0.502112 0.862010 -0.469521 5 6 0 0.479369 -0.374956 0.148087 6 6 0 -0.675027 -1.133426 0.185991 7 1 0 -1.082867 -2.663836 -1.825000 8 1 0 0.891049 -1.556530 -2.714433 9 1 0 1.418029 -0.887890 0.270216 10 1 0 -1.620428 -0.629885 0.270988 11 1 0 -0.651612 -2.116379 0.618124 12 1 0 -1.991407 -1.100725 -1.829860 13 1 0 -0.747175 1.008461 -2.532760 14 1 0 1.000069 0.855813 -2.973080 15 1 0 -0.372693 1.483546 -0.412185 16 1 0 1.428760 1.399691 -0.545498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381791 0.000000 3 C 2.407756 1.382761 0.000000 4 C 3.211129 2.792520 2.124156 0.000000 5 C 2.792602 2.771162 2.792609 1.382766 0.000000 6 C 2.125194 2.792593 3.211160 2.407720 1.381790 7 H 1.074003 2.128988 3.374162 4.096471 3.401856 8 H 2.109087 1.076613 2.109044 3.322685 3.124039 9 H 3.323304 3.124140 3.322883 2.109091 1.076615 10 H 2.407765 3.247002 3.452501 2.698014 2.118783 11 H 2.559853 3.401953 4.096575 3.374145 2.128992 12 H 1.074505 2.118788 2.698095 3.452606 3.247114 13 H 2.701511 2.119906 1.074651 2.416427 3.256562 14 H 3.373102 2.128787 1.074035 2.552608 3.395232 15 H 3.461829 3.256458 2.416379 1.074652 2.119892 16 H 4.091766 3.395158 2.552615 1.074035 2.128796 6 7 8 9 10 6 C 0.000000 7 H 2.559798 0.000000 8 H 3.323261 2.431782 0.000000 9 H 2.109090 3.714618 3.103694 0.000000 10 H 1.074505 2.969695 4.009854 3.049391 0.000000 11 H 1.074003 2.540579 3.714724 2.431797 1.807974 12 H 2.407816 1.807978 3.049390 4.009971 2.184692 13 H 3.461863 3.754914 3.048928 4.017578 3.362701 14 H 4.091790 4.247898 2.428617 3.705962 4.426995 15 H 2.701437 4.438600 4.017393 3.048945 2.547579 16 H 3.373081 4.945467 3.705759 2.428690 3.752783 11 12 13 14 15 11 H 0.000000 12 H 2.969719 0.000000 13 H 4.438674 2.547714 0.000000 14 H 4.945576 3.752855 1.808326 0.000000 15 H 3.754835 3.362810 2.205171 2.972660 0.000000 16 H 4.247907 4.427099 2.972703 2.524427 1.808325 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062446 1.204040 -0.179310 2 6 0 -1.385564 0.000518 0.417746 3 6 0 -1.062250 -1.203716 -0.180015 4 6 0 1.061906 -1.203962 -0.179986 5 6 0 1.385598 0.000194 0.417737 6 6 0 1.062748 1.203758 -0.179378 7 1 0 -1.269967 2.124689 0.333351 8 1 0 -1.551771 -0.000402 1.481452 9 1 0 1.551923 -0.000692 1.481426 10 1 0 1.092442 1.272050 -1.251300 11 1 0 1.270612 2.124396 0.333166 12 1 0 -1.092249 1.272437 -1.251221 13 1 0 -1.102779 -1.275255 -1.251517 14 1 0 -1.262494 -2.123200 0.337673 15 1 0 1.102393 -1.275510 -1.251489 16 1 0 1.261932 -2.123500 0.337693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5441427 3.7900816 2.3984135 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2596825402 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\new_boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000097 0.000001 -0.000040 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602726785 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060176 -0.000916661 -0.001663832 2 6 -0.000908403 0.000695510 0.000446782 3 6 0.000733659 -0.000135085 -0.000758194 4 6 0.000952353 0.000142337 0.000464904 5 6 -0.001058042 0.000515555 -0.000374126 6 6 0.000550209 -0.000136863 0.001814410 7 1 0.000121834 -0.000044627 0.000119602 8 1 -0.000393621 0.000021446 -0.000223812 9 1 -0.000299148 0.000145103 0.000306930 10 1 0.000121294 -0.000051163 0.000166508 11 1 0.000079133 -0.000100881 -0.000127343 12 1 0.000063510 -0.000123576 -0.000157079 13 1 0.000202150 0.000019014 0.000391153 14 1 -0.000148786 -0.000017642 -0.000366983 15 1 0.000062679 -0.000159317 -0.000406353 16 1 -0.000018646 0.000146851 0.000367434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001814410 RMS 0.000536191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001559484 RMS 0.000349479 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18546 0.00601 0.01156 0.01421 0.02074 Eigenvalues --- 0.02780 0.04180 0.04949 0.05333 0.06055 Eigenvalues --- 0.06257 0.06483 0.06674 0.06770 0.07136 Eigenvalues --- 0.07890 0.08164 0.08277 0.08290 0.08677 Eigenvalues --- 0.09751 0.10033 0.14863 0.14893 0.15966 Eigenvalues --- 0.16272 0.19235 0.29080 0.36030 0.36030 Eigenvalues --- 0.36031 0.36054 0.36058 0.36058 0.36058 Eigenvalues --- 0.36164 0.36369 0.37843 0.39314 0.39886 Eigenvalues --- 0.41534 0.472481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.62866 -0.52206 0.18159 0.18149 -0.17406 R10 D21 D36 D39 D3 1 -0.17367 -0.13489 0.13474 0.12519 -0.12467 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06326 0.18159 -0.00084 -0.18546 2 R2 -0.58033 -0.52206 0.00000 0.00601 3 R3 0.00407 -0.00182 -0.00071 0.01156 4 R4 0.00338 -0.00407 0.00000 0.01421 5 R5 -0.06330 -0.17406 0.00000 0.02074 6 R6 0.00000 0.01649 0.00032 0.02780 7 R7 0.58555 0.62866 0.00000 0.04180 8 R8 -0.00341 -0.00217 0.00041 0.04949 9 R9 -0.00410 -0.00312 0.00000 0.05333 10 R10 -0.06340 -0.17367 -0.00007 0.06055 11 R11 -0.00341 -0.00217 0.00000 0.06257 12 R12 -0.00410 -0.00309 0.00000 0.06483 13 R13 0.06314 0.18149 0.00000 0.06674 14 R14 0.00000 0.01662 -0.00020 0.06770 15 R15 0.00338 -0.00408 0.00000 0.07136 16 R16 0.00407 -0.00181 0.00000 0.07890 17 A1 0.10986 0.08425 -0.00018 0.08164 18 A2 -0.04536 -0.02286 0.00000 0.08277 19 A3 -0.02085 -0.02331 0.00022 0.08290 20 A4 0.04190 -0.01038 0.00000 0.08677 21 A5 0.00905 0.01712 -0.00035 0.09751 22 A6 -0.01870 -0.00211 0.00015 0.10033 23 A7 0.00008 -0.02326 0.00000 0.14863 24 A8 -0.00980 0.01703 0.00000 0.14893 25 A9 0.00958 0.01228 0.00000 0.15966 26 A10 -0.10907 -0.11001 0.00008 0.16272 27 A11 0.02177 0.02870 0.00000 0.19235 28 A12 0.04462 0.04426 0.00250 0.29080 29 A13 -0.00991 -0.00923 0.00000 0.36030 30 A14 -0.04203 -0.03811 0.00000 0.36030 31 A15 0.01899 0.01039 0.00003 0.36031 32 A16 -0.10760 -0.10961 0.00004 0.36054 33 A17 -0.01038 -0.00906 0.00002 0.36058 34 A18 -0.04246 -0.03828 0.00000 0.36058 35 A19 0.02170 0.02869 0.00000 0.36058 36 A20 0.04447 0.04408 -0.00029 0.36164 37 A21 0.01888 0.01038 0.00000 0.36369 38 A22 -0.00022 -0.02347 -0.00117 0.37843 39 A23 0.00972 0.01284 0.00001 0.39314 40 A24 -0.00967 0.01680 0.00065 0.39886 41 A25 0.10923 0.08376 -0.00001 0.41534 42 A26 0.00875 0.01695 -0.00093 0.47248 43 A27 0.04279 -0.00949 0.000001000.00000 44 A28 -0.02075 -0.02303 0.000001000.00000 45 A29 -0.04553 -0.02324 0.000001000.00000 46 A30 -0.01861 -0.00211 0.000001000.00000 47 D1 -0.05473 -0.08909 0.000001000.00000 48 D2 -0.05312 -0.06865 0.000001000.00000 49 D3 -0.16281 -0.12467 0.000001000.00000 50 D4 -0.16119 -0.10423 0.000001000.00000 51 D5 0.01436 -0.02646 0.000001000.00000 52 D6 0.01598 -0.00602 0.000001000.00000 53 D7 -0.00015 -0.00011 0.000001000.00000 54 D8 -0.00054 -0.00482 0.000001000.00000 55 D9 -0.01230 -0.00424 0.000001000.00000 56 D10 0.01204 0.00426 0.000001000.00000 57 D11 0.01165 -0.00045 0.000001000.00000 58 D12 -0.00011 0.00013 0.000001000.00000 59 D13 0.00014 0.00477 0.000001000.00000 60 D14 -0.00024 0.00005 0.000001000.00000 61 D15 -0.01200 0.00063 0.000001000.00000 62 D16 -0.05678 -0.01009 0.000001000.00000 63 D17 0.01291 0.05699 0.000001000.00000 64 D18 -0.16418 -0.11345 0.000001000.00000 65 D19 -0.05427 -0.03153 0.000001000.00000 66 D20 0.01542 0.03554 0.000001000.00000 67 D21 -0.16167 -0.13489 0.000001000.00000 68 D22 -0.00006 0.00018 0.000001000.00000 69 D23 0.00016 -0.00693 0.000001000.00000 70 D24 -0.01123 -0.01044 0.000001000.00000 71 D25 -0.00034 0.00718 0.000001000.00000 72 D26 -0.00013 0.00007 0.000001000.00000 73 D27 -0.01151 -0.00345 0.000001000.00000 74 D28 0.01132 0.01069 0.000001000.00000 75 D29 0.01154 0.00358 0.000001000.00000 76 D30 0.00016 0.00006 0.000001000.00000 77 D31 0.05685 0.00963 0.000001000.00000 78 D32 0.05431 0.03136 0.000001000.00000 79 D33 -0.01253 -0.05700 0.000001000.00000 80 D34 -0.01508 -0.03527 0.000001000.00000 81 D35 0.16385 0.11301 0.000001000.00000 82 D36 0.16130 0.13474 0.000001000.00000 83 D37 0.05405 0.08903 0.000001000.00000 84 D38 -0.01436 0.02679 0.000001000.00000 85 D39 0.16271 0.12519 0.000001000.00000 86 D40 0.05246 0.06814 0.000001000.00000 87 D41 -0.01594 0.00590 0.000001000.00000 88 D42 0.16113 0.10430 0.000001000.00000 RFO step: Lambda0=3.783724509D-06 Lambda=-8.19409724D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00852661 RMS(Int)= 0.00005262 Iteration 2 RMS(Cart)= 0.00005265 RMS(Int)= 0.00002014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61121 -0.00006 0.00000 0.00364 0.00363 2.61484 R2 4.01603 0.00156 0.00000 -0.01472 -0.01473 4.00131 R3 2.02957 0.00004 0.00000 0.00051 0.00051 2.03008 R4 2.03052 -0.00012 0.00000 -0.00020 -0.00020 2.03032 R5 2.61304 0.00012 0.00000 -0.00010 -0.00010 2.61294 R6 2.03450 -0.00029 0.00000 -0.00031 -0.00031 2.03420 R7 4.01407 0.00074 0.00000 0.00337 0.00338 4.01745 R8 2.03080 -0.00016 0.00000 -0.00054 -0.00054 2.03026 R9 2.02963 0.00003 0.00000 0.00042 0.00042 2.03005 R10 2.61305 0.00011 0.00000 -0.00010 -0.00010 2.61295 R11 2.03080 -0.00016 0.00000 -0.00054 -0.00054 2.03026 R12 2.02963 0.00003 0.00000 0.00043 0.00043 2.03006 R13 2.61121 -0.00005 0.00000 0.00364 0.00363 2.61484 R14 2.03451 -0.00030 0.00000 -0.00032 -0.00032 2.03419 R15 2.03052 -0.00012 0.00000 -0.00020 -0.00020 2.03032 R16 2.02957 0.00004 0.00000 0.00051 0.00051 2.03008 A1 1.80672 -0.00022 0.00000 0.00476 0.00471 1.81143 A2 2.08885 0.00001 0.00000 -0.00419 -0.00421 2.08464 A3 2.07145 0.00002 0.00000 -0.00042 -0.00047 2.07098 A4 1.76537 0.00025 0.00000 0.00278 0.00283 1.76820 A5 1.59851 -0.00008 0.00000 0.00703 0.00703 1.60555 A6 2.00012 0.00000 0.00000 -0.00282 -0.00286 1.99726 A7 2.11422 0.00126 0.00000 0.00866 0.00863 2.12285 A8 2.05302 -0.00064 0.00000 -0.00513 -0.00512 2.04790 A9 2.05157 -0.00058 0.00000 -0.00325 -0.00324 2.04833 A10 1.80690 -0.00007 0.00000 0.00157 0.00152 1.80842 A11 2.07166 0.00011 0.00000 0.00185 0.00185 2.07352 A12 2.08703 -0.00008 0.00000 -0.00062 -0.00063 2.08640 A13 1.60852 -0.00042 0.00000 -0.00886 -0.00883 1.59969 A14 1.75823 0.00045 0.00000 0.00793 0.00795 1.76617 A15 2.00046 -0.00002 0.00000 -0.00181 -0.00179 1.99867 A16 1.80698 -0.00008 0.00000 0.00150 0.00145 1.80843 A17 1.60847 -0.00042 0.00000 -0.00888 -0.00885 1.59962 A18 1.75824 0.00045 0.00000 0.00797 0.00799 1.76622 A19 2.07163 0.00011 0.00000 0.00190 0.00190 2.07353 A20 2.08704 -0.00007 0.00000 -0.00064 -0.00065 2.08639 A21 2.00046 -0.00002 0.00000 -0.00181 -0.00179 1.99867 A22 2.11416 0.00127 0.00000 0.00870 0.00867 2.12283 A23 2.05164 -0.00059 0.00000 -0.00331 -0.00330 2.04834 A24 2.05303 -0.00063 0.00000 -0.00512 -0.00511 2.04792 A25 1.80673 -0.00022 0.00000 0.00475 0.00470 1.81143 A26 1.59846 -0.00007 0.00000 0.00708 0.00708 1.60553 A27 1.76543 0.00025 0.00000 0.00268 0.00272 1.76816 A28 2.07145 0.00001 0.00000 -0.00044 -0.00049 2.07096 A29 2.08885 0.00001 0.00000 -0.00415 -0.00417 2.08468 A30 2.00011 0.00000 0.00000 -0.00281 -0.00285 1.99727 D1 -1.13036 0.00042 0.00000 0.01052 0.01055 -1.11981 D2 1.62424 0.00040 0.00000 0.01050 0.01051 1.63475 D3 -3.07578 0.00026 0.00000 0.00571 0.00575 -3.07003 D4 -0.32117 0.00024 0.00000 0.00568 0.00570 -0.31547 D5 0.60520 0.00020 0.00000 0.02157 0.02157 0.62677 D6 -2.92338 0.00019 0.00000 0.02155 0.02153 -2.90185 D7 -0.00007 0.00000 0.00000 -0.00005 -0.00005 -0.00012 D8 2.09492 -0.00004 0.00000 0.00238 0.00239 2.09731 D9 -2.17311 -0.00003 0.00000 0.00148 0.00148 -2.17163 D10 2.17294 0.00003 0.00000 -0.00157 -0.00157 2.17137 D11 -2.01526 -0.00002 0.00000 0.00087 0.00087 -2.01439 D12 -0.00011 0.00000 0.00000 -0.00004 -0.00004 -0.00015 D13 -2.09508 0.00005 0.00000 -0.00249 -0.00249 -2.09757 D14 -0.00009 0.00000 0.00000 -0.00006 -0.00006 -0.00015 D15 2.01506 0.00002 0.00000 -0.00096 -0.00097 2.01410 D16 1.13051 -0.00035 0.00000 -0.01210 -0.01210 1.11841 D17 -0.61714 0.00016 0.00000 -0.00313 -0.00313 -0.62027 D18 3.06628 0.00012 0.00000 -0.00143 -0.00144 3.06484 D19 -1.62440 -0.00032 0.00000 -0.01167 -0.01166 -1.63606 D20 2.91113 0.00019 0.00000 -0.00270 -0.00269 2.90844 D21 0.31137 0.00015 0.00000 -0.00100 -0.00100 0.31037 D22 -0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00010 D23 -2.09823 0.00002 0.00000 0.00034 0.00033 -2.09790 D24 2.16807 0.00008 0.00000 0.00316 0.00318 2.17125 D25 2.09820 -0.00002 0.00000 -0.00051 -0.00050 2.09770 D26 0.00000 0.00000 0.00000 -0.00010 -0.00010 -0.00010 D27 -2.01689 0.00005 0.00000 0.00273 0.00275 -2.01414 D28 -2.16808 -0.00008 0.00000 -0.00334 -0.00335 -2.17143 D29 2.01690 -0.00005 0.00000 -0.00293 -0.00295 2.01396 D30 0.00002 0.00000 0.00000 -0.00010 -0.00010 -0.00009 D31 -1.13045 0.00035 0.00000 0.01215 0.01215 -1.11830 D32 1.62451 0.00032 0.00000 0.01168 0.01167 1.63618 D33 0.61718 -0.00016 0.00000 0.00313 0.00313 0.62031 D34 -2.91105 -0.00019 0.00000 0.00267 0.00265 -2.90840 D35 -3.06629 -0.00012 0.00000 0.00148 0.00150 -3.06479 D36 -0.31133 -0.00015 0.00000 0.00102 0.00102 -0.31032 D37 1.13037 -0.00042 0.00000 -0.01043 -0.01046 1.11991 D38 -0.60513 -0.00021 0.00000 -0.02152 -0.02152 -0.62665 D39 3.07587 -0.00026 0.00000 -0.00573 -0.00576 3.07011 D40 -1.62429 -0.00040 0.00000 -0.01035 -0.01037 -1.63465 D41 2.92339 -0.00019 0.00000 -0.02144 -0.02142 2.90197 D42 0.32121 -0.00024 0.00000 -0.00565 -0.00567 0.31554 Item Value Threshold Converged? Maximum Force 0.001559 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.026213 0.001800 NO RMS Displacement 0.008528 0.001200 NO Predicted change in Energy=-3.930278D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.036922 -1.593339 -1.852986 2 6 0 0.002527 -0.968737 -2.519382 3 6 0 0.144713 0.406631 -2.514184 4 6 0 0.505797 0.864674 -0.469812 5 6 0 0.474042 -0.370427 0.151009 6 6 0 -0.677457 -1.137030 0.183174 7 1 0 -1.076754 -2.666498 -1.824552 8 1 0 0.880415 -1.556078 -2.726963 9 1 0 1.412030 -0.881512 0.284087 10 1 0 -1.625085 -0.639662 0.277811 11 1 0 -0.645916 -2.119390 0.616808 12 1 0 -1.997289 -1.112193 -1.830087 13 1 0 -0.738379 1.018379 -2.527552 14 1 0 1.002758 0.852195 -2.982439 15 1 0 -0.366708 1.489863 -0.423582 16 1 0 1.434733 1.400035 -0.536903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383715 0.000000 3 C 2.415227 1.382708 0.000000 4 C 3.214806 2.795607 2.125946 0.000000 5 C 2.791867 2.776922 2.795628 1.382715 0.000000 6 C 2.117400 2.791865 3.214746 2.415222 1.383714 7 H 1.074274 2.128386 3.378120 4.099873 3.402903 8 H 2.107464 1.076450 2.106836 3.330932 3.139050 9 H 3.327333 3.139068 3.331025 2.106843 1.076448 10 H 2.407433 3.252953 3.467297 2.713415 2.120117 11 H 2.555288 3.402965 4.099876 3.378138 2.128413 12 H 1.074398 2.120135 2.713482 3.467533 3.253065 13 H 2.713898 2.120765 1.074368 2.409542 3.251682 14 H 3.378845 2.128539 1.074259 2.561332 3.404827 15 H 3.463888 3.251681 2.409474 1.074366 2.120777 16 H 4.098956 3.404779 2.561375 1.074260 2.128541 6 7 8 9 10 6 C 0.000000 7 H 2.555323 0.000000 8 H 3.327381 2.424435 0.000000 9 H 2.107470 3.718411 3.131147 0.000000 10 H 1.074397 2.971306 4.018210 3.046736 0.000000 11 H 1.074274 2.538738 3.718576 2.424497 1.806457 12 H 2.407444 1.806455 3.046736 4.018258 2.192043 13 H 3.463746 3.766567 3.047636 4.017357 3.377189 14 H 4.098932 4.248090 2.424874 3.720677 4.445270 15 H 2.713905 4.443222 4.017292 3.047642 2.571058 16 H 3.378839 4.949979 3.720515 2.424870 3.766511 11 12 13 14 15 11 H 0.000000 12 H 2.971186 0.000000 13 H 4.443101 2.571119 0.000000 14 H 4.950052 3.766566 1.807235 0.000000 15 H 3.766573 3.377535 2.187950 2.971500 0.000000 16 H 4.248116 4.445490 2.971659 2.543104 1.807235 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058807 1.207548 -0.177644 2 6 0 -1.388455 -0.000104 0.411910 3 6 0 -1.062867 -1.207676 -0.177704 4 6 0 1.063078 -1.207526 -0.177611 5 6 0 1.388467 0.000153 0.411909 6 6 0 1.058593 1.207692 -0.177750 7 1 0 -1.269533 2.123810 0.342091 8 1 0 -1.565556 0.000195 1.473692 9 1 0 1.565591 0.000568 1.473684 10 1 0 1.095849 1.285331 -1.248690 11 1 0 1.269205 2.124067 0.341830 12 1 0 -1.096194 1.285339 -1.248569 13 1 0 -1.093856 -1.285778 -1.248781 14 1 0 -1.271379 -2.124280 0.342287 15 1 0 1.094095 -1.285727 -1.248679 16 1 0 1.271725 -2.124049 0.342472 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5298547 3.7917540 2.3904478 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0927731303 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\new_boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000089 0.000005 -0.000105 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602751396 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000275702 0.000081082 -0.000695231 2 6 0.000653692 0.001280995 0.000302925 3 6 -0.000768097 -0.001877487 -0.002249141 4 6 0.000145335 -0.000719218 0.002938813 5 6 0.000420537 0.000992863 -0.001003519 6 6 -0.000039698 0.000382146 0.000643563 7 1 0.000119719 0.000073395 0.000009426 8 1 0.000033555 0.000027733 -0.000017698 9 1 0.000036228 0.000029072 -0.000006160 10 1 -0.000123492 0.000076486 -0.000284057 11 1 0.000107170 0.000054986 -0.000077202 12 1 -0.000027389 0.000197928 0.000252012 13 1 -0.000053324 -0.000052809 0.000374932 14 1 -0.000015697 -0.000156770 0.000120857 15 1 -0.000168975 -0.000198951 -0.000275970 16 1 -0.000043861 -0.000191453 -0.000033550 ------------------------------------------------------------------- Cartesian Forces: Max 0.002938813 RMS 0.000713348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001774611 RMS 0.000350955 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18905 0.00601 0.01414 0.01636 0.02072 Eigenvalues --- 0.03062 0.04161 0.04720 0.05335 0.06001 Eigenvalues --- 0.06259 0.06487 0.06696 0.06715 0.07123 Eigenvalues --- 0.07875 0.08105 0.08217 0.08290 0.08699 Eigenvalues --- 0.09658 0.10119 0.14884 0.14913 0.16007 Eigenvalues --- 0.16338 0.19316 0.28301 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36061 Eigenvalues --- 0.36171 0.36369 0.37846 0.39313 0.39822 Eigenvalues --- 0.41572 0.468181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.62838 -0.53754 0.18408 0.18397 -0.17834 R10 D21 D36 D39 D3 1 -0.17797 -0.13539 0.13530 0.11503 -0.11452 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06323 0.18408 0.00158 -0.18905 2 R2 -0.58011 -0.53754 0.00000 0.00601 3 R3 0.00409 -0.00111 0.00000 0.01414 4 R4 0.00340 -0.00343 -0.00022 0.01636 5 R5 -0.06312 -0.17834 0.00000 0.02072 6 R6 0.00000 0.01584 0.00014 0.03062 7 R7 0.58688 0.62838 -0.00001 0.04161 8 R8 -0.00340 -0.00264 0.00071 0.04720 9 R9 -0.00408 -0.00279 0.00000 0.05335 10 R10 -0.06321 -0.17797 -0.00008 0.06001 11 R11 -0.00340 -0.00265 0.00000 0.06259 12 R12 -0.00408 -0.00277 0.00000 0.06487 13 R13 0.06310 0.18397 0.00000 0.06696 14 R14 0.00000 0.01596 0.00000 0.06715 15 R15 0.00340 -0.00343 0.00000 0.07123 16 R16 0.00409 -0.00111 0.00000 0.07875 17 A1 0.10944 0.09392 0.00002 0.08105 18 A2 -0.04617 -0.03072 0.00014 0.08217 19 A3 -0.02201 -0.02635 0.00000 0.08290 20 A4 0.04283 -0.00186 0.00000 0.08699 21 A5 0.00896 0.02924 0.00010 0.09658 22 A6 -0.01938 -0.00867 0.00039 0.10119 23 A7 0.00011 -0.01323 0.00009 0.14884 24 A8 -0.00947 0.01152 0.00001 0.14913 25 A9 0.00938 0.00810 -0.00001 0.16007 26 A10 -0.10959 -0.10224 0.00129 0.16338 27 A11 0.02128 0.02892 0.00001 0.19316 28 A12 0.04538 0.03940 -0.00031 0.28301 29 A13 -0.00893 -0.01467 0.00000 0.36030 30 A14 -0.04231 -0.02263 0.00000 0.36030 31 A15 0.01888 0.00574 0.00012 0.36030 32 A16 -0.10812 -0.10192 0.00009 0.36058 33 A17 -0.00940 -0.01452 0.00000 0.36058 34 A18 -0.04274 -0.02272 0.00000 0.36058 35 A19 0.02122 0.02893 -0.00017 0.36061 36 A20 0.04522 0.03921 0.00013 0.36171 37 A21 0.01876 0.00572 0.00000 0.36369 38 A22 -0.00018 -0.01338 0.00053 0.37846 39 A23 0.00952 0.00856 -0.00001 0.39313 40 A24 -0.00935 0.01132 0.00099 0.39822 41 A25 0.10882 0.09346 0.00001 0.41572 42 A26 0.00868 0.02915 -0.00211 0.46818 43 A27 0.04371 -0.00115 0.000001000.00000 44 A28 -0.02190 -0.02613 0.000001000.00000 45 A29 -0.04633 -0.03102 0.000001000.00000 46 A30 -0.01929 -0.00866 0.000001000.00000 47 D1 -0.05486 -0.06561 0.000001000.00000 48 D2 -0.05281 -0.04510 0.000001000.00000 49 D3 -0.16293 -0.11452 0.000001000.00000 50 D4 -0.16088 -0.09401 0.000001000.00000 51 D5 0.01372 0.01632 0.000001000.00000 52 D6 0.01577 0.03683 0.000001000.00000 53 D7 -0.00015 -0.00018 0.000001000.00000 54 D8 -0.00052 -0.00155 0.000001000.00000 55 D9 -0.01246 -0.00367 0.000001000.00000 56 D10 0.01220 0.00351 0.000001000.00000 57 D11 0.01183 0.00214 0.000001000.00000 58 D12 -0.00011 0.00002 0.000001000.00000 59 D13 0.00013 0.00131 0.000001000.00000 60 D14 -0.00024 -0.00006 0.000001000.00000 61 D15 -0.01218 -0.00218 0.000001000.00000 62 D16 -0.05498 -0.03295 0.000001000.00000 63 D17 0.01405 0.03594 0.000001000.00000 64 D18 -0.16302 -0.11415 0.000001000.00000 65 D19 -0.05306 -0.05418 0.000001000.00000 66 D20 0.01598 0.01471 0.000001000.00000 67 D21 -0.16109 -0.13539 0.000001000.00000 68 D22 -0.00006 0.00007 0.000001000.00000 69 D23 -0.00057 -0.00805 0.000001000.00000 70 D24 -0.01227 -0.00768 0.000001000.00000 71 D25 0.00038 0.00806 0.000001000.00000 72 D26 -0.00012 -0.00006 0.000001000.00000 73 D27 -0.01183 0.00031 0.000001000.00000 74 D28 0.01236 0.00769 0.000001000.00000 75 D29 0.01186 -0.00043 0.000001000.00000 76 D30 0.00016 -0.00006 0.000001000.00000 77 D31 0.05507 0.03259 0.000001000.00000 78 D32 0.05310 0.05411 0.000001000.00000 79 D33 -0.01367 -0.03592 0.000001000.00000 80 D34 -0.01564 -0.01440 0.000001000.00000 81 D35 0.16268 0.11378 0.000001000.00000 82 D36 0.16072 0.13530 0.000001000.00000 83 D37 0.05418 0.06569 0.000001000.00000 84 D38 -0.01372 -0.01593 0.000001000.00000 85 D39 0.16284 0.11503 0.000001000.00000 86 D40 0.05216 0.04476 0.000001000.00000 87 D41 -0.01573 -0.03686 0.000001000.00000 88 D42 0.16083 0.09409 0.000001000.00000 RFO step: Lambda0=1.317282051D-05 Lambda=-3.97436941D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00276158 RMS(Int)= 0.00000600 Iteration 2 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61484 -0.00016 0.00000 -0.00241 -0.00241 2.61243 R2 4.00131 0.00029 0.00000 0.01307 0.01307 4.01438 R3 2.03008 -0.00008 0.00000 -0.00027 -0.00027 2.02981 R4 2.03032 0.00012 0.00000 0.00025 0.00025 2.03057 R5 2.61294 -0.00177 0.00000 -0.00108 -0.00108 2.61186 R6 2.03420 0.00002 0.00000 0.00023 0.00023 2.03443 R7 4.01745 0.00169 0.00000 0.00220 0.00220 4.01966 R8 2.03026 0.00001 0.00000 0.00006 0.00006 2.03032 R9 2.03005 -0.00013 0.00000 -0.00036 -0.00036 2.02970 R10 2.61295 -0.00177 0.00000 -0.00109 -0.00109 2.61186 R11 2.03026 0.00001 0.00000 0.00006 0.00006 2.03032 R12 2.03006 -0.00013 0.00000 -0.00036 -0.00036 2.02970 R13 2.61484 -0.00016 0.00000 -0.00242 -0.00242 2.61242 R14 2.03419 0.00002 0.00000 0.00024 0.00024 2.03443 R15 2.03032 0.00012 0.00000 0.00025 0.00025 2.03057 R16 2.03008 -0.00008 0.00000 -0.00027 -0.00027 2.02981 A1 1.81143 0.00018 0.00000 -0.00187 -0.00188 1.80955 A2 2.08464 -0.00007 0.00000 0.00045 0.00044 2.08508 A3 2.07098 0.00004 0.00000 0.00147 0.00146 2.07245 A4 1.76820 -0.00010 0.00000 -0.00280 -0.00280 1.76540 A5 1.60555 -0.00020 0.00000 -0.00146 -0.00146 1.60409 A6 1.99726 0.00009 0.00000 0.00142 0.00142 1.99868 A7 2.12285 -0.00052 0.00000 -0.00354 -0.00354 2.11931 A8 2.04790 0.00030 0.00000 0.00193 0.00193 2.04984 A9 2.04833 0.00023 0.00000 0.00177 0.00177 2.05011 A10 1.80842 0.00005 0.00000 0.00013 0.00012 1.80854 A11 2.07352 0.00001 0.00000 -0.00048 -0.00048 2.07304 A12 2.08640 -0.00003 0.00000 0.00015 0.00015 2.08655 A13 1.59969 -0.00022 0.00000 -0.00046 -0.00046 1.59924 A14 1.76617 -0.00002 0.00000 -0.00145 -0.00145 1.76473 A15 1.99867 0.00012 0.00000 0.00127 0.00126 1.99993 A16 1.80843 0.00005 0.00000 0.00015 0.00014 1.80857 A17 1.59962 -0.00022 0.00000 -0.00045 -0.00044 1.59918 A18 1.76622 -0.00003 0.00000 -0.00146 -0.00146 1.76476 A19 2.07353 0.00001 0.00000 -0.00048 -0.00048 2.07305 A20 2.08639 -0.00003 0.00000 0.00014 0.00015 2.08653 A21 1.99867 0.00012 0.00000 0.00127 0.00127 1.99994 A22 2.12283 -0.00051 0.00000 -0.00353 -0.00353 2.11930 A23 2.04834 0.00023 0.00000 0.00178 0.00178 2.05011 A24 2.04792 0.00030 0.00000 0.00191 0.00191 2.04983 A25 1.81143 0.00018 0.00000 -0.00188 -0.00189 1.80954 A26 1.60553 -0.00020 0.00000 -0.00144 -0.00144 1.60409 A27 1.76816 -0.00010 0.00000 -0.00280 -0.00279 1.76537 A28 2.07096 0.00004 0.00000 0.00147 0.00147 2.07243 A29 2.08468 -0.00007 0.00000 0.00043 0.00043 2.08511 A30 1.99727 0.00009 0.00000 0.00142 0.00142 1.99868 D1 -1.11981 -0.00008 0.00000 -0.00334 -0.00333 -1.12314 D2 1.63475 0.00000 0.00000 -0.00241 -0.00241 1.63234 D3 -3.07003 -0.00005 0.00000 0.00126 0.00127 -3.06876 D4 -0.31547 0.00003 0.00000 0.00219 0.00219 -0.31328 D5 0.62677 -0.00020 0.00000 -0.00569 -0.00569 0.62108 D6 -2.90185 -0.00012 0.00000 -0.00477 -0.00477 -2.90662 D7 -0.00012 0.00000 0.00000 -0.00003 -0.00003 -0.00014 D8 2.09731 0.00001 0.00000 0.00073 0.00073 2.09804 D9 -2.17163 0.00005 0.00000 0.00148 0.00148 -2.17016 D10 2.17137 -0.00005 0.00000 -0.00152 -0.00151 2.16986 D11 -2.01439 -0.00003 0.00000 -0.00076 -0.00076 -2.01515 D12 -0.00015 0.00000 0.00000 -0.00001 -0.00001 -0.00016 D13 -2.09757 -0.00001 0.00000 -0.00077 -0.00077 -2.09834 D14 -0.00015 0.00000 0.00000 -0.00001 -0.00001 -0.00016 D15 2.01410 0.00004 0.00000 0.00073 0.00073 2.01483 D16 1.11841 0.00001 0.00000 0.00436 0.00436 1.12277 D17 -0.62027 0.00025 0.00000 0.00500 0.00500 -0.61527 D18 3.06484 0.00001 0.00000 0.00272 0.00272 3.06756 D19 -1.63606 -0.00008 0.00000 0.00341 0.00341 -1.63265 D20 2.90844 0.00015 0.00000 0.00404 0.00404 2.91248 D21 0.31037 -0.00009 0.00000 0.00177 0.00177 0.31213 D22 -0.00010 0.00000 0.00000 -0.00003 -0.00003 -0.00014 D23 -2.09790 0.00005 0.00000 0.00057 0.00057 -2.09733 D24 2.17125 -0.00002 0.00000 -0.00044 -0.00044 2.17080 D25 2.09770 -0.00005 0.00000 -0.00065 -0.00065 2.09705 D26 -0.00010 0.00000 0.00000 -0.00004 -0.00004 -0.00014 D27 -2.01414 -0.00007 0.00000 -0.00105 -0.00105 -2.01519 D28 -2.17143 0.00002 0.00000 0.00037 0.00037 -2.17107 D29 2.01396 0.00007 0.00000 0.00097 0.00097 2.01493 D30 -0.00009 0.00000 0.00000 -0.00004 -0.00004 -0.00013 D31 -1.11830 -0.00002 0.00000 -0.00433 -0.00433 -1.12263 D32 1.63618 0.00008 0.00000 -0.00340 -0.00341 1.63277 D33 0.62031 -0.00024 0.00000 -0.00494 -0.00494 0.61537 D34 -2.90840 -0.00015 0.00000 -0.00401 -0.00401 -2.91241 D35 -3.06479 -0.00001 0.00000 -0.00268 -0.00268 -3.06748 D36 -0.31032 0.00009 0.00000 -0.00175 -0.00175 -0.31207 D37 1.11991 0.00008 0.00000 0.00335 0.00335 1.12326 D38 -0.62665 0.00020 0.00000 0.00569 0.00569 -0.62096 D39 3.07011 0.00005 0.00000 -0.00125 -0.00126 3.06885 D40 -1.63465 0.00000 0.00000 0.00245 0.00245 -1.63220 D41 2.90197 0.00012 0.00000 0.00479 0.00479 2.90676 D42 0.31554 -0.00003 0.00000 -0.00215 -0.00216 0.31338 Item Value Threshold Converged? Maximum Force 0.001775 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.008324 0.001800 NO RMS Displacement 0.002764 0.001200 NO Predicted change in Energy=-1.329721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.036964 -1.591982 -1.856880 2 6 0 0.004438 -0.970056 -2.520072 3 6 0 0.143616 0.405041 -2.514243 4 6 0 0.504917 0.863321 -0.468750 5 6 0 0.476145 -0.371481 0.151524 6 6 0 -0.676354 -1.134162 0.185934 7 1 0 -1.077507 -2.664883 -1.825275 8 1 0 0.883253 -1.557156 -2.725036 9 1 0 1.414118 -0.883536 0.281976 10 1 0 -1.623527 -0.635257 0.278524 11 1 0 -0.646547 -2.117539 0.617023 12 1 0 -1.996353 -1.108642 -1.833035 13 1 0 -0.741120 1.014495 -2.526285 14 1 0 1.001037 0.852673 -2.981234 15 1 0 -0.369372 1.486043 -0.422134 16 1 0 1.432725 1.400033 -0.537590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382438 0.000000 3 C 2.411223 1.382135 0.000000 4 C 3.214469 2.796368 2.127111 0.000000 5 C 2.795140 2.778169 2.796404 1.382138 0.000000 6 C 2.124317 2.795152 3.214413 2.411213 1.382432 7 H 1.074131 2.127389 3.374944 4.097859 3.403125 8 H 2.107639 1.076574 2.107537 3.330567 3.137859 9 H 3.329324 3.137858 3.330682 2.107545 1.076574 10 H 2.412328 3.254919 3.464759 2.708214 2.119983 11 H 2.559068 3.403213 4.097877 3.374952 2.127403 12 H 1.074530 2.119998 2.708274 3.465006 3.255016 13 H 2.707277 2.119985 1.074400 2.410168 3.251665 14 H 3.375494 2.127962 1.074070 2.561020 3.404150 15 H 3.460984 3.251692 2.410112 1.074400 2.119995 16 H 4.097809 3.404050 2.561048 1.074070 2.127954 6 7 8 9 10 6 C 0.000000 7 H 2.559099 0.000000 8 H 3.329421 2.425120 0.000000 9 H 2.107632 3.717781 3.126932 0.000000 10 H 1.074530 2.973800 4.019355 3.047776 0.000000 11 H 1.074131 2.539711 3.718021 2.425151 1.807272 12 H 2.412319 1.807270 3.047780 4.019361 2.195854 13 H 3.460787 3.760637 3.048192 4.016703 3.371539 14 H 4.097817 4.246149 2.426270 3.719354 4.441654 15 H 2.707297 4.438518 4.016651 3.048198 2.561979 16 H 3.375477 4.948023 3.719114 2.426257 3.761531 11 12 13 14 15 11 H 0.000000 12 H 2.973657 0.000000 13 H 4.438351 2.562014 0.000000 14 H 4.948146 3.761578 1.807838 0.000000 15 H 3.760648 3.371958 2.188151 2.971224 0.000000 16 H 4.246153 4.441870 2.971389 2.541133 1.807838 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062213 1.205541 -0.178358 2 6 0 -1.389079 -0.000083 0.413894 3 6 0 -1.063503 -1.205681 -0.178414 4 6 0 1.063608 -1.205620 -0.178288 5 6 0 1.389090 0.000071 0.413891 6 6 0 1.062104 1.205593 -0.178491 7 1 0 -1.269918 2.122705 0.340705 8 1 0 -1.563460 0.000071 1.476251 9 1 0 1.563472 0.000363 1.476248 10 1 0 1.097808 1.281391 -1.249750 11 1 0 1.269792 2.122855 0.340405 12 1 0 -1.098045 1.281509 -1.249601 13 1 0 -1.093989 -1.280502 -1.249773 14 1 0 -1.270501 -2.123444 0.339746 15 1 0 1.094162 -1.280585 -1.249634 16 1 0 1.270632 -2.123298 0.340011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5389775 3.7829058 2.3910720 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1122190435 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\new_boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000054 0.000001 0.000021 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602767280 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000445667 -0.000717409 -0.000715535 2 6 0.000301585 0.000855078 0.000648131 3 6 -0.000062954 -0.000629565 -0.001622111 4 6 0.000515242 0.000106763 0.001658904 5 6 0.000011021 0.000485959 -0.001006558 6 6 -0.000136911 -0.000323135 0.001049687 7 1 -0.000041212 -0.000013460 0.000031018 8 1 -0.000145820 0.000094913 -0.000090620 9 1 -0.000114280 0.000135210 0.000086486 10 1 0.000029377 -0.000007126 -0.000356056 11 1 -0.000046558 -0.000022162 -0.000007656 12 1 0.000145487 0.000140566 0.000297280 13 1 0.000018954 -0.000045539 0.000147115 14 1 0.000000396 0.000022331 0.000000387 15 1 -0.000026757 -0.000103819 -0.000110698 16 1 -0.000001903 0.000021395 -0.000009774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658904 RMS 0.000487148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001059955 RMS 0.000189868 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17130 0.00345 0.00602 0.01416 0.02072 Eigenvalues --- 0.02616 0.03633 0.04167 0.05332 0.06259 Eigenvalues --- 0.06263 0.06483 0.06684 0.06717 0.07214 Eigenvalues --- 0.07879 0.08041 0.08189 0.08289 0.08694 Eigenvalues --- 0.09633 0.10074 0.14876 0.14909 0.15851 Eigenvalues --- 0.15993 0.19284 0.28425 0.36029 0.36030 Eigenvalues --- 0.36030 0.36056 0.36058 0.36058 0.36064 Eigenvalues --- 0.36202 0.36369 0.38035 0.39206 0.39325 Eigenvalues --- 0.41561 0.461921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.66816 -0.48603 -0.18238 -0.18202 0.17386 R13 D36 D21 A10 A16 1 0.17367 0.12569 -0.12563 -0.10452 -0.10411 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06320 0.17386 0.00083 -0.17130 2 R2 -0.58061 -0.48603 0.00057 0.00345 3 R3 0.00407 -0.00252 0.00003 0.00602 4 R4 0.00338 -0.00203 0.00000 0.01416 5 R5 -0.06323 -0.18238 0.00000 0.02072 6 R6 0.00000 0.01965 -0.00034 0.02616 7 R7 0.58593 0.66816 -0.00009 0.03633 8 R8 -0.00341 -0.00305 0.00000 0.04167 9 R9 -0.00410 -0.00476 0.00000 0.05332 10 R10 -0.06333 -0.18202 -0.00010 0.06259 11 R11 -0.00341 -0.00306 0.00000 0.06263 12 R12 -0.00410 -0.00475 0.00000 0.06483 13 R13 0.06307 0.17367 0.00000 0.06684 14 R14 0.00000 0.01978 -0.00005 0.06717 15 R15 0.00338 -0.00204 0.00010 0.07214 16 R16 0.00407 -0.00253 0.00000 0.07879 17 A1 0.10994 0.09024 0.00009 0.08041 18 A2 -0.04569 -0.03844 0.00016 0.08189 19 A3 -0.02164 -0.01502 0.00000 0.08289 20 A4 0.04254 -0.02323 0.00000 0.08694 21 A5 0.00861 0.03806 -0.00011 0.09633 22 A6 -0.01910 -0.00190 0.00008 0.10074 23 A7 0.00002 -0.03352 0.00003 0.14876 24 A8 -0.00961 0.02011 0.00000 0.14909 25 A9 0.00945 0.02020 0.00028 0.15851 26 A10 -0.10914 -0.10452 0.00000 0.15993 27 A11 0.02122 0.03142 0.00000 0.19284 28 A12 0.04520 0.04231 0.00106 0.28425 29 A13 -0.00958 -0.03750 -0.00001 0.36029 30 A14 -0.04218 -0.02631 0.00000 0.36030 31 A15 0.01880 0.01475 0.00000 0.36030 32 A16 -0.10767 -0.10411 -0.00002 0.36056 33 A17 -0.01006 -0.03732 0.00000 0.36058 34 A18 -0.04261 -0.02647 0.00000 0.36058 35 A19 0.02117 0.03155 0.00001 0.36064 36 A20 0.04504 0.04197 -0.00007 0.36202 37 A21 0.01868 0.01476 0.00000 0.36369 38 A22 -0.00027 -0.03356 -0.00057 0.38035 39 A23 0.00959 0.02061 -0.00065 0.39206 40 A24 -0.00949 0.01973 -0.00004 0.39325 41 A25 0.10931 0.08964 0.00000 0.41561 42 A26 0.00832 0.03819 -0.00014 0.46192 43 A27 0.04343 -0.02263 0.000001000.00000 44 A28 -0.02153 -0.01471 0.000001000.00000 45 A29 -0.04585 -0.03884 0.000001000.00000 46 A30 -0.01901 -0.00184 0.000001000.00000 47 D1 -0.05425 -0.08284 0.000001000.00000 48 D2 -0.05267 -0.05829 0.000001000.00000 49 D3 -0.16244 -0.09871 0.000001000.00000 50 D4 -0.16086 -0.07416 0.000001000.00000 51 D5 0.01448 0.01142 0.000001000.00000 52 D6 0.01606 0.03597 0.000001000.00000 53 D7 -0.00016 -0.00059 0.000001000.00000 54 D8 -0.00044 0.01170 0.000001000.00000 55 D9 -0.01235 0.01579 0.000001000.00000 56 D10 0.01209 -0.01654 0.000001000.00000 57 D11 0.01181 -0.00426 0.000001000.00000 58 D12 -0.00011 -0.00017 0.000001000.00000 59 D13 0.00004 -0.01262 0.000001000.00000 60 D14 -0.00024 -0.00033 0.000001000.00000 61 D15 -0.01216 0.00376 0.000001000.00000 62 D16 -0.05627 -0.01513 0.000001000.00000 63 D17 0.01320 0.08135 0.000001000.00000 64 D18 -0.16388 -0.10109 0.000001000.00000 65 D19 -0.05383 -0.03966 0.000001000.00000 66 D20 0.01565 0.05682 0.000001000.00000 67 D21 -0.16144 -0.12563 0.000001000.00000 68 D22 -0.00006 -0.00045 0.000001000.00000 69 D23 -0.00047 -0.00421 0.000001000.00000 70 D24 -0.01200 -0.00744 0.000001000.00000 71 D25 0.00028 0.00306 0.000001000.00000 72 D26 -0.00012 -0.00071 0.000001000.00000 73 D27 -0.01166 -0.00393 0.000001000.00000 74 D28 0.01210 0.00625 0.000001000.00000 75 D29 0.01169 0.00248 0.000001000.00000 76 D30 0.00016 -0.00074 0.000001000.00000 77 D31 0.05636 0.01521 0.000001000.00000 78 D32 0.05387 0.03964 0.000001000.00000 79 D33 -0.01282 -0.08077 0.000001000.00000 80 D34 -0.01531 -0.05634 0.000001000.00000 81 D35 0.16355 0.10126 0.000001000.00000 82 D36 0.16107 0.12569 0.000001000.00000 83 D37 0.05357 0.08329 0.000001000.00000 84 D38 -0.01447 -0.01087 0.000001000.00000 85 D39 0.16235 0.09931 0.000001000.00000 86 D40 0.05202 0.05868 0.000001000.00000 87 D41 -0.01602 -0.03549 0.000001000.00000 88 D42 0.16081 0.07469 0.000001000.00000 RFO step: Lambda0=3.981738154D-06 Lambda=-1.03001357D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01327061 RMS(Int)= 0.00020043 Iteration 2 RMS(Cart)= 0.00024180 RMS(Int)= 0.00011844 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61243 0.00041 0.00000 -0.00046 -0.00047 2.61196 R2 4.01438 0.00030 0.00000 0.04865 0.04864 4.06301 R3 2.02981 0.00002 0.00000 -0.00033 -0.00033 2.02948 R4 2.03057 -0.00006 0.00000 -0.00143 -0.00143 2.02914 R5 2.61186 -0.00041 0.00000 0.00383 0.00383 2.61569 R6 2.03443 -0.00015 0.00000 -0.00081 -0.00081 2.03362 R7 4.01966 0.00106 0.00000 0.02625 0.02626 4.04592 R8 2.03032 -0.00004 0.00000 -0.00029 -0.00029 2.03004 R9 2.02970 0.00001 0.00000 -0.00007 -0.00007 2.02963 R10 2.61186 -0.00041 0.00000 0.00389 0.00389 2.61576 R11 2.03032 -0.00004 0.00000 -0.00028 -0.00028 2.03004 R12 2.02970 0.00001 0.00000 -0.00006 -0.00006 2.02963 R13 2.61242 0.00041 0.00000 -0.00047 -0.00047 2.61195 R14 2.03443 -0.00015 0.00000 -0.00080 -0.00080 2.03363 R15 2.03057 -0.00006 0.00000 -0.00142 -0.00142 2.02914 R16 2.02981 0.00002 0.00000 -0.00033 -0.00033 2.02949 A1 1.80955 -0.00009 0.00000 -0.01647 -0.01654 1.79301 A2 2.08508 0.00007 0.00000 0.00949 0.00910 2.09418 A3 2.07245 0.00002 0.00000 0.00651 0.00611 2.07856 A4 1.76540 0.00004 0.00000 -0.01534 -0.01523 1.75018 A5 1.60409 -0.00019 0.00000 -0.01499 -0.01492 1.58917 A6 1.99868 0.00003 0.00000 0.00871 0.00831 2.00699 A7 2.11931 0.00048 0.00000 0.00326 0.00320 2.12251 A8 2.04984 -0.00020 0.00000 -0.00006 -0.00005 2.04979 A9 2.05011 -0.00022 0.00000 -0.00099 -0.00099 2.04912 A10 1.80854 -0.00016 0.00000 -0.01258 -0.01265 1.79589 A11 2.07304 0.00000 0.00000 -0.00173 -0.00178 2.07126 A12 2.08655 0.00006 0.00000 0.00750 0.00739 2.09394 A13 1.59924 -0.00007 0.00000 0.00194 0.00194 1.60118 A14 1.76473 0.00011 0.00000 -0.00862 -0.00856 1.75617 A15 1.99993 0.00001 0.00000 0.00441 0.00437 2.00430 A16 1.80857 -0.00016 0.00000 -0.01250 -0.01257 1.79601 A17 1.59918 -0.00007 0.00000 0.00189 0.00189 1.60107 A18 1.76476 0.00011 0.00000 -0.00857 -0.00851 1.75626 A19 2.07305 0.00000 0.00000 -0.00153 -0.00157 2.07148 A20 2.08653 0.00006 0.00000 0.00727 0.00716 2.09370 A21 1.99994 0.00001 0.00000 0.00440 0.00436 2.00430 A22 2.11930 0.00048 0.00000 0.00333 0.00328 2.12257 A23 2.05011 -0.00022 0.00000 -0.00100 -0.00099 2.04913 A24 2.04983 -0.00020 0.00000 -0.00021 -0.00020 2.04963 A25 1.80954 -0.00009 0.00000 -0.01663 -0.01670 1.79283 A26 1.60409 -0.00019 0.00000 -0.01480 -0.01472 1.58937 A27 1.76537 0.00004 0.00000 -0.01541 -0.01529 1.75007 A28 2.07243 0.00002 0.00000 0.00655 0.00615 2.07858 A29 2.08511 0.00007 0.00000 0.00947 0.00907 2.09418 A30 1.99868 0.00003 0.00000 0.00873 0.00832 2.00701 D1 -1.12314 -0.00001 0.00000 -0.02718 -0.02716 -1.15030 D2 1.63234 0.00011 0.00000 -0.02106 -0.02106 1.61128 D3 -3.06876 -0.00004 0.00000 -0.00107 -0.00092 -3.06969 D4 -0.31328 0.00009 0.00000 0.00505 0.00518 -0.30810 D5 0.62108 -0.00028 0.00000 -0.05267 -0.05278 0.56830 D6 -2.90662 -0.00016 0.00000 -0.04655 -0.04668 -2.95330 D7 -0.00014 0.00000 0.00000 -0.00089 -0.00089 -0.00103 D8 2.09804 -0.00006 0.00000 -0.00150 -0.00149 2.09655 D9 -2.17016 -0.00006 0.00000 0.00199 0.00195 -2.16821 D10 2.16986 0.00007 0.00000 -0.00365 -0.00361 2.16625 D11 -2.01515 0.00001 0.00000 -0.00426 -0.00421 -2.01936 D12 -0.00016 0.00000 0.00000 -0.00077 -0.00077 -0.00093 D13 -2.09834 0.00006 0.00000 -0.00021 -0.00022 -2.09856 D14 -0.00016 0.00000 0.00000 -0.00082 -0.00082 -0.00098 D15 2.01483 -0.00001 0.00000 0.00267 0.00262 2.01745 D16 1.12277 -0.00003 0.00000 0.03008 0.03008 1.15285 D17 -0.61527 0.00016 0.00000 0.03588 0.03588 -0.57939 D18 3.06756 0.00002 0.00000 0.01409 0.01403 3.08159 D19 -1.63265 -0.00016 0.00000 0.02376 0.02379 -1.60887 D20 2.91248 0.00003 0.00000 0.02956 0.02959 2.94207 D21 0.31213 -0.00011 0.00000 0.00777 0.00773 0.31986 D22 -0.00014 0.00000 0.00000 -0.00097 -0.00097 -0.00111 D23 -2.09733 0.00005 0.00000 0.00223 0.00226 -2.09507 D24 2.17080 0.00005 0.00000 -0.00165 -0.00159 2.16922 D25 2.09705 -0.00005 0.00000 -0.00439 -0.00442 2.09264 D26 -0.00014 0.00000 0.00000 -0.00119 -0.00119 -0.00132 D27 -2.01519 -0.00001 0.00000 -0.00507 -0.00503 -2.02022 D28 -2.17107 -0.00004 0.00000 -0.00049 -0.00056 -2.17163 D29 2.01493 0.00001 0.00000 0.00271 0.00267 2.01760 D30 -0.00013 0.00000 0.00000 -0.00117 -0.00117 -0.00130 D31 -1.12263 0.00003 0.00000 -0.02917 -0.02917 -1.15180 D32 1.63277 0.00016 0.00000 -0.02312 -0.02314 1.60963 D33 0.61537 -0.00015 0.00000 -0.03491 -0.03491 0.58045 D34 -2.91241 -0.00002 0.00000 -0.02887 -0.02889 -2.94130 D35 -3.06748 -0.00002 0.00000 -0.01319 -0.01313 -3.08060 D36 -0.31207 0.00011 0.00000 -0.00714 -0.00710 -0.31917 D37 1.12326 0.00001 0.00000 0.02802 0.02800 1.15126 D38 -0.62096 0.00028 0.00000 0.05337 0.05347 -0.56749 D39 3.06885 0.00004 0.00000 0.00170 0.00155 3.07040 D40 -1.63220 -0.00011 0.00000 0.02214 0.02214 -1.61006 D41 2.90676 0.00016 0.00000 0.04749 0.04761 2.95438 D42 0.31338 -0.00009 0.00000 -0.00418 -0.00431 0.30907 Item Value Threshold Converged? Maximum Force 0.001060 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.068578 0.001800 NO RMS Displacement 0.013262 0.001200 NO Predicted change in Energy=-5.179704D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.041622 -1.594957 -1.868810 2 6 0 0.011640 -0.971560 -2.511046 3 6 0 0.141811 0.406429 -2.521408 4 6 0 0.506293 0.867485 -0.462646 5 6 0 0.479866 -0.377269 0.142247 6 6 0 -0.677369 -1.130959 0.198739 7 1 0 -1.081940 -2.667061 -1.820368 8 1 0 0.898624 -1.554249 -2.689424 9 1 0 1.416095 -0.897721 0.245686 10 1 0 -1.623902 -0.629508 0.273699 11 1 0 -0.653747 -2.120360 0.615766 12 1 0 -1.995333 -1.102968 -1.831712 13 1 0 -0.748016 1.008173 -2.532571 14 1 0 0.999600 0.860946 -2.980930 15 1 0 -0.371677 1.484389 -0.411549 16 1 0 1.432184 1.406099 -0.541226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382191 0.000000 3 C 2.414941 1.384163 0.000000 4 C 3.230628 2.796911 2.141009 0.000000 5 C 2.800364 2.759055 2.797056 1.384199 0.000000 6 C 2.150054 2.800549 3.230141 2.415008 1.382184 7 H 1.073955 2.132529 3.381622 4.105960 3.396210 8 H 2.107040 1.076143 2.108377 3.313195 3.094997 9 H 3.316263 3.094756 3.313822 2.108418 1.076148 10 H 2.421050 3.247584 3.464611 2.705721 2.122909 11 H 2.568972 3.396975 4.106024 3.381698 2.132525 12 H 1.073776 2.122900 2.705799 3.466289 3.248040 13 H 2.702418 2.120585 1.074249 2.424391 3.252967 14 H 3.381546 2.134229 1.074034 2.566154 3.399637 15 H 3.472003 3.253691 2.424287 1.074249 2.120751 16 H 4.109566 3.398735 2.566227 1.074036 2.134114 6 7 8 9 10 6 C 0.000000 7 H 2.569062 0.000000 8 H 3.317290 2.432333 0.000000 9 H 2.106940 3.693145 3.051832 0.000000 10 H 1.073777 2.971609 3.999797 3.051934 0.000000 11 H 1.073958 2.533176 3.695216 2.432293 1.811312 12 H 2.420856 1.811298 3.051936 3.999444 2.189722 13 H 3.470003 3.758468 3.049923 4.004312 3.365163 14 H 4.109769 4.257528 2.434817 3.698300 4.438110 15 H 2.702951 4.441146 4.004460 3.050005 2.550724 16 H 3.381482 4.954559 3.696363 2.434558 3.761311 11 12 13 14 15 11 H 0.000000 12 H 2.970706 0.000000 13 H 4.439440 2.550278 0.000000 14 H 4.955599 3.761288 1.810211 0.000000 15 H 3.758877 3.368611 2.206161 2.978389 0.000000 16 H 4.257422 4.439442 2.979442 2.537021 1.810210 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.075530 1.206844 -0.180715 2 6 0 -1.379525 -0.000330 0.419927 3 6 0 -1.069989 -1.208091 -0.181245 4 6 0 1.071019 -1.207547 -0.180219 5 6 0 1.379530 0.001037 0.419909 6 6 0 1.074523 1.207458 -0.181715 7 1 0 -1.267168 2.127649 0.337718 8 1 0 -1.526041 -0.000863 1.486049 9 1 0 1.525789 0.001621 1.486072 10 1 0 1.093948 1.276262 -1.253109 11 1 0 1.266007 2.128873 0.335696 12 1 0 -1.095773 1.276684 -1.252026 13 1 0 -1.102093 -1.273586 -1.253015 14 1 0 -1.267964 -2.129876 0.333213 15 1 0 1.104067 -1.274442 -1.251874 16 1 0 1.269056 -2.128549 0.335621 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5189109 3.7720211 2.3865414 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8399556432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\new_boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000009 -0.000173 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602621265 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003302086 0.001215746 -0.001105358 2 6 -0.003179041 0.000203800 -0.000284133 3 6 0.000168911 -0.001356884 0.002719370 4 6 -0.000617808 -0.002381023 -0.001803613 5 6 -0.002937701 0.000543732 0.001168179 6 6 0.003405178 0.001316020 -0.000629191 7 1 0.000050200 0.000264574 -0.000608747 8 1 -0.000302013 -0.000269584 -0.001048325 9 1 0.000079903 0.000223470 0.001109431 10 1 0.000065197 0.000246361 0.000946769 11 1 0.000224217 0.000483699 0.000374824 12 1 -0.000262780 -0.000172453 -0.000914360 13 1 0.000044912 0.000181931 -0.000646794 14 1 -0.000196331 -0.000541629 -0.000216316 15 1 0.000236653 0.000412743 0.000455520 16 1 -0.000081582 -0.000370502 0.000482745 ------------------------------------------------------------------- Cartesian Forces: Max 0.003405178 RMS 0.001236352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003654013 RMS 0.000775574 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16291 0.00598 0.01440 0.01452 0.02069 Eigenvalues --- 0.02292 0.04120 0.04129 0.05303 0.06281 Eigenvalues --- 0.06364 0.06433 0.06508 0.06616 0.07096 Eigenvalues --- 0.07905 0.08080 0.08161 0.08258 0.08669 Eigenvalues --- 0.09467 0.09925 0.14868 0.14941 0.15029 Eigenvalues --- 0.15774 0.19184 0.24832 0.36018 0.36030 Eigenvalues --- 0.36030 0.36055 0.36058 0.36058 0.36077 Eigenvalues --- 0.36214 0.36369 0.37361 0.39201 0.39310 Eigenvalues --- 0.41545 0.463691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.64924 -0.50984 -0.18481 -0.18449 0.17111 R13 D36 D21 D35 D18 1 0.17091 0.12869 -0.12833 0.11270 -0.11212 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06317 0.17111 -0.00204 -0.16291 2 R2 -0.58187 -0.50984 0.00001 0.00598 3 R3 0.00404 -0.00227 0.00091 0.01440 4 R4 0.00334 -0.00085 -0.00120 0.01452 5 R5 -0.06356 -0.18481 0.00004 0.02069 6 R6 -0.00001 0.01978 -0.00068 0.02292 7 R7 0.58368 0.64924 -0.00004 0.04120 8 R8 -0.00344 -0.00355 -0.00082 0.04129 9 R9 -0.00413 -0.00489 -0.00001 0.05303 10 R10 -0.06367 -0.18449 0.00003 0.06281 11 R11 -0.00344 -0.00355 0.00121 0.06364 12 R12 -0.00413 -0.00489 -0.00003 0.06433 13 R13 0.06303 0.17091 0.00043 0.06508 14 R14 -0.00001 0.01990 0.00002 0.06616 15 R15 0.00334 -0.00087 0.00078 0.07096 16 R16 0.00404 -0.00228 0.00000 0.07905 17 A1 0.11092 0.10084 -0.00063 0.08080 18 A2 -0.04232 -0.04079 0.00005 0.08161 19 A3 -0.01846 -0.01471 -0.00001 0.08258 20 A4 0.04138 -0.01710 0.00000 0.08669 21 A5 0.00726 0.03714 -0.00037 0.09467 22 A6 -0.01694 -0.00245 0.00057 0.09925 23 A7 -0.00026 -0.03375 0.00173 0.14868 24 A8 -0.01000 0.01832 0.00005 0.14941 25 A9 0.00969 0.01941 0.00196 0.15029 26 A10 -0.10776 -0.09609 0.00000 0.15774 27 A11 0.02022 0.03093 0.00001 0.19184 28 A12 0.04338 0.03826 0.00009 0.24832 29 A13 -0.01109 -0.04764 0.00000 0.36018 30 A14 -0.04179 -0.02035 0.00000 0.36030 31 A15 0.01808 0.01335 0.00000 0.36030 32 A16 -0.10628 -0.09563 -0.00001 0.36055 33 A17 -0.01156 -0.04753 0.00000 0.36058 34 A18 -0.04224 -0.02050 0.00000 0.36058 35 A19 0.02021 0.03114 -0.00048 0.36077 36 A20 0.04321 0.03786 0.00002 0.36214 37 A21 0.01797 0.01336 0.00000 0.36369 38 A22 -0.00043 -0.03365 0.00017 0.37361 39 A23 0.00977 0.01974 0.00073 0.39201 40 A24 -0.00993 0.01786 0.00008 0.39310 41 A25 0.11029 0.10029 0.00001 0.41545 42 A26 0.00694 0.03727 -0.00588 0.46369 43 A27 0.04230 -0.01657 0.000001000.00000 44 A28 -0.01833 -0.01441 0.000001000.00000 45 A29 -0.04249 -0.04119 0.000001000.00000 46 A30 -0.01684 -0.00237 0.000001000.00000 47 D1 -0.05235 -0.06249 0.000001000.00000 48 D2 -0.05201 -0.04606 0.000001000.00000 49 D3 -0.16179 -0.09314 0.000001000.00000 50 D4 -0.16146 -0.07670 0.000001000.00000 51 D5 0.01665 0.03709 0.000001000.00000 52 D6 0.01698 0.05353 0.000001000.00000 53 D7 -0.00021 -0.00099 0.000001000.00000 54 D8 -0.00047 0.00953 0.000001000.00000 55 D9 -0.01167 0.01315 0.000001000.00000 56 D10 0.01135 -0.01469 0.000001000.00000 57 D11 0.01110 -0.00417 0.000001000.00000 58 D12 -0.00011 -0.00055 0.000001000.00000 59 D13 0.00001 -0.01124 0.000001000.00000 60 D14 -0.00025 -0.00071 0.000001000.00000 61 D15 -0.01145 0.00291 0.000001000.00000 62 D16 -0.05902 -0.03704 0.000001000.00000 63 D17 0.01134 0.06628 0.000001000.00000 64 D18 -0.16657 -0.11212 0.000001000.00000 65 D19 -0.05528 -0.05325 0.000001000.00000 66 D20 0.01509 0.05006 0.000001000.00000 67 D21 -0.16283 -0.12833 0.000001000.00000 68 D22 -0.00003 -0.00085 0.000001000.00000 69 D23 -0.00002 -0.00384 0.000001000.00000 70 D24 -0.01063 -0.00441 0.000001000.00000 71 D25 -0.00014 0.00182 0.000001000.00000 72 D26 -0.00013 -0.00117 0.000001000.00000 73 D27 -0.01074 -0.00174 0.000001000.00000 74 D28 0.01075 0.00237 0.000001000.00000 75 D29 0.01076 -0.00062 0.000001000.00000 76 D30 0.00015 -0.00119 0.000001000.00000 77 D31 0.05913 0.03760 0.000001000.00000 78 D32 0.05533 0.05358 0.000001000.00000 79 D33 -0.01095 -0.06528 0.000001000.00000 80 D34 -0.01475 -0.04930 0.000001000.00000 81 D35 0.16624 0.11270 0.000001000.00000 82 D36 0.16245 0.12869 0.000001000.00000 83 D37 0.05163 0.06323 0.000001000.00000 84 D38 -0.01666 -0.03629 0.000001000.00000 85 D39 0.16169 0.09396 0.000001000.00000 86 D40 0.05135 0.04685 0.000001000.00000 87 D41 -0.01695 -0.05267 0.000001000.00000 88 D42 0.16140 0.07759 0.000001000.00000 RFO step: Lambda0=2.564757981D-05 Lambda=-3.56227382D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01111324 RMS(Int)= 0.00011166 Iteration 2 RMS(Cart)= 0.00013207 RMS(Int)= 0.00005666 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61196 -0.00364 0.00000 -0.00171 -0.00171 2.61025 R2 4.06301 0.00238 0.00000 -0.02335 -0.02335 4.03966 R3 2.02948 -0.00029 0.00000 -0.00003 -0.00003 2.02945 R4 2.02914 0.00012 0.00000 0.00107 0.00107 2.03021 R5 2.61569 -0.00176 0.00000 -0.00487 -0.00487 2.61082 R6 2.03362 0.00007 0.00000 0.00083 0.00083 2.03444 R7 4.04592 -0.00019 0.00000 -0.00893 -0.00893 4.03699 R8 2.03004 0.00007 0.00000 0.00031 0.00031 2.03034 R9 2.02963 -0.00029 0.00000 -0.00023 -0.00023 2.02940 R10 2.61576 -0.00178 0.00000 -0.00488 -0.00487 2.61088 R11 2.03004 0.00007 0.00000 0.00030 0.00030 2.03034 R12 2.02963 -0.00029 0.00000 -0.00022 -0.00022 2.02941 R13 2.61195 -0.00365 0.00000 -0.00177 -0.00177 2.61018 R14 2.03363 0.00007 0.00000 0.00082 0.00082 2.03445 R15 2.02914 0.00012 0.00000 0.00107 0.00107 2.03021 R16 2.02949 -0.00030 0.00000 -0.00003 -0.00003 2.02945 A1 1.79301 0.00034 0.00000 0.01126 0.01122 1.80423 A2 2.09418 -0.00033 0.00000 -0.00740 -0.00756 2.08661 A3 2.07856 -0.00019 0.00000 -0.00299 -0.00318 2.07537 A4 1.75018 0.00070 0.00000 0.00974 0.00981 1.75999 A5 1.58917 -0.00004 0.00000 0.01086 0.01088 1.60005 A6 2.00699 0.00004 0.00000 -0.00478 -0.00497 2.00202 A7 2.12251 -0.00047 0.00000 -0.00149 -0.00151 2.12100 A8 2.04979 0.00014 0.00000 0.00004 0.00006 2.04985 A9 2.04912 0.00024 0.00000 0.00138 0.00139 2.05051 A10 1.79589 0.00069 0.00000 0.00866 0.00862 1.80451 A11 2.07126 0.00014 0.00000 0.00196 0.00195 2.07321 A12 2.09394 -0.00057 0.00000 -0.00581 -0.00588 2.08807 A13 1.60118 -0.00031 0.00000 -0.00410 -0.00410 1.59708 A14 1.75617 0.00040 0.00000 0.00847 0.00851 1.76468 A15 2.00430 0.00004 0.00000 -0.00279 -0.00280 2.00151 A16 1.79601 0.00068 0.00000 0.00871 0.00867 1.80467 A17 1.60107 -0.00031 0.00000 -0.00427 -0.00426 1.59681 A18 1.75626 0.00041 0.00000 0.00862 0.00866 1.76492 A19 2.07148 0.00014 0.00000 0.00204 0.00203 2.07351 A20 2.09370 -0.00057 0.00000 -0.00590 -0.00597 2.08773 A21 2.00430 0.00004 0.00000 -0.00280 -0.00281 2.00149 A22 2.12257 -0.00047 0.00000 -0.00146 -0.00149 2.12109 A23 2.04913 0.00023 0.00000 0.00137 0.00138 2.05050 A24 2.04963 0.00014 0.00000 0.00006 0.00008 2.04971 A25 1.79283 0.00035 0.00000 0.01122 0.01118 1.80402 A26 1.58937 -0.00004 0.00000 0.01099 0.01102 1.60039 A27 1.75007 0.00069 0.00000 0.00956 0.00963 1.75970 A28 2.07858 -0.00020 0.00000 -0.00314 -0.00334 2.07524 A29 2.09418 -0.00032 0.00000 -0.00722 -0.00739 2.08679 A30 2.00701 0.00004 0.00000 -0.00477 -0.00496 2.00205 D1 -1.15030 0.00090 0.00000 0.01944 0.01945 -1.13085 D2 1.61128 0.00068 0.00000 0.01958 0.01957 1.63086 D3 -3.06969 -0.00006 0.00000 0.00286 0.00294 -3.06675 D4 -0.30810 -0.00028 0.00000 0.00300 0.00306 -0.30504 D5 0.56830 0.00099 0.00000 0.03811 0.03806 0.60636 D6 -2.95330 0.00077 0.00000 0.03825 0.03819 -2.91511 D7 -0.00103 0.00001 0.00000 -0.00071 -0.00071 -0.00175 D8 2.09655 -0.00016 0.00000 0.00073 0.00075 2.09730 D9 -2.16821 -0.00004 0.00000 -0.00080 -0.00081 -2.16902 D10 2.16625 0.00005 0.00000 -0.00072 -0.00072 2.16553 D11 -2.01936 -0.00011 0.00000 0.00072 0.00074 -2.01861 D12 -0.00093 0.00000 0.00000 -0.00081 -0.00081 -0.00174 D13 -2.09856 0.00016 0.00000 -0.00229 -0.00230 -2.10086 D14 -0.00098 0.00000 0.00000 -0.00084 -0.00084 -0.00182 D15 2.01745 0.00011 0.00000 -0.00237 -0.00240 2.01506 D16 1.15285 -0.00073 0.00000 -0.02006 -0.02006 1.13279 D17 -0.57939 -0.00081 0.00000 -0.02095 -0.02095 -0.60034 D18 3.08159 -0.00001 0.00000 -0.00614 -0.00618 3.07541 D19 -1.60887 -0.00048 0.00000 -0.01992 -0.01991 -1.62878 D20 2.94207 -0.00057 0.00000 -0.02081 -0.02080 2.92127 D21 0.31986 0.00024 0.00000 -0.00600 -0.00603 0.31384 D22 -0.00111 0.00000 0.00000 -0.00074 -0.00074 -0.00185 D23 -2.09507 -0.00017 0.00000 -0.00311 -0.00309 -2.09816 D24 2.16922 -0.00019 0.00000 -0.00036 -0.00031 2.16891 D25 2.09264 0.00018 0.00000 0.00159 0.00156 2.09420 D26 -0.00132 0.00000 0.00000 -0.00079 -0.00079 -0.00211 D27 -2.02022 -0.00001 0.00000 0.00197 0.00199 -2.01823 D28 -2.17163 0.00020 0.00000 -0.00114 -0.00119 -2.17281 D29 2.01760 0.00002 0.00000 -0.00351 -0.00353 2.01406 D30 -0.00130 0.00000 0.00000 -0.00076 -0.00075 -0.00206 D31 -1.15180 0.00072 0.00000 0.02078 0.02077 -1.13103 D32 1.60963 0.00049 0.00000 0.02073 0.02071 1.63034 D33 0.58045 0.00080 0.00000 0.02153 0.02153 0.60199 D34 -2.94130 0.00057 0.00000 0.02148 0.02147 -2.91983 D35 -3.08060 0.00000 0.00000 0.00667 0.00671 -3.07390 D36 -0.31917 -0.00024 0.00000 0.00662 0.00664 -0.31253 D37 1.15126 -0.00090 0.00000 -0.01876 -0.01877 1.13250 D38 -0.56749 -0.00100 0.00000 -0.03751 -0.03746 -0.60495 D39 3.07040 0.00005 0.00000 -0.00235 -0.00243 3.06797 D40 -1.61006 -0.00068 0.00000 -0.01898 -0.01897 -1.62904 D41 2.95438 -0.00078 0.00000 -0.03773 -0.03767 2.91670 D42 0.30907 0.00027 0.00000 -0.00257 -0.00264 0.30644 Item Value Threshold Converged? Maximum Force 0.003654 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.059089 0.001800 NO RMS Displacement 0.011116 0.001200 NO Predicted change in Energy=-1.675692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038241 -1.593051 -1.863459 2 6 0 0.005823 -0.970379 -2.519329 3 6 0 0.142082 0.404470 -2.518513 4 6 0 0.506437 0.864301 -0.464368 5 6 0 0.476911 -0.372493 0.150727 6 6 0 -0.676543 -1.131225 0.192176 7 1 0 -1.075754 -2.665679 -1.825912 8 1 0 0.886113 -1.556812 -2.719858 9 1 0 1.414055 -0.887134 0.276954 10 1 0 -1.623715 -0.631804 0.279687 11 1 0 -0.647570 -2.116631 0.618183 12 1 0 -1.996952 -1.108965 -1.836205 13 1 0 -0.743898 1.012196 -2.526775 14 1 0 0.998227 0.853560 -2.986088 15 1 0 -0.368725 1.485916 -0.419219 16 1 0 1.434257 1.400641 -0.533555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381287 0.000000 3 C 2.410881 1.381585 0.000000 4 C 3.222121 2.799917 2.136285 0.000000 5 C 2.800427 2.776435 2.800111 1.381619 0.000000 6 C 2.137696 2.800671 3.221234 2.410937 1.381249 7 H 1.073940 2.127129 3.374705 4.100962 3.402436 8 H 2.106625 1.076580 2.107308 3.330642 3.132142 9 H 3.330682 3.131972 3.331785 2.107334 1.076582 10 H 2.420713 3.256458 3.467251 2.707304 2.120495 11 H 2.566185 3.403645 4.101020 3.374849 2.127202 12 H 1.074342 2.120607 2.707674 3.470256 3.257343 13 H 2.704430 2.119609 1.074412 2.416347 3.252192 14 H 3.375412 2.128259 1.073914 2.569250 3.408018 15 H 3.466139 3.253327 2.416089 1.074407 2.119816 16 H 4.104155 3.406679 2.569462 1.073917 2.128088 6 7 8 9 10 6 C 0.000000 7 H 2.566437 0.000000 8 H 3.332111 2.424385 0.000000 9 H 2.106506 3.712737 3.115778 0.000000 10 H 1.074343 2.978332 4.018973 3.048483 0.000000 11 H 1.073939 2.541338 3.715925 2.424540 1.808909 12 H 2.420394 1.808886 3.048520 4.018659 2.200906 13 H 3.462873 3.758737 3.048609 4.015609 3.369427 14 H 4.104339 4.246463 2.427621 3.721610 4.443667 15 H 2.705177 4.440092 4.015688 3.048660 2.558946 16 H 3.375280 4.950283 3.718456 2.427190 3.760769 11 12 13 14 15 11 H 0.000000 12 H 2.976616 0.000000 13 H 4.437296 2.558585 0.000000 14 H 4.951914 3.760962 1.808627 0.000000 15 H 3.759295 3.375261 2.192477 2.976113 0.000000 16 H 4.246376 4.446147 2.977948 2.550361 1.808615 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069926 1.204594 -0.178461 2 6 0 -1.388217 -0.001330 0.415165 3 6 0 -1.067052 -1.206285 -0.179574 4 6 0 1.069231 -1.204985 -0.177876 5 6 0 1.388216 0.001442 0.415130 6 6 0 1.067769 1.205951 -0.180119 7 1 0 -1.272075 2.121400 0.343028 8 1 0 -1.557971 -0.001597 1.478278 9 1 0 1.557804 0.003045 1.478269 10 1 0 1.098676 1.280185 -1.251449 11 1 0 1.269259 2.123968 0.339489 12 1 0 -1.102230 1.280736 -1.249614 13 1 0 -1.094397 -1.277836 -1.251252 14 1 0 -1.273815 -2.125058 0.336563 15 1 0 1.098079 -1.278761 -1.249359 16 1 0 1.276542 -2.122401 0.340455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5380878 3.7663687 2.3854276 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9523544647 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\new_boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000002 -0.000221 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602789855 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096721 -0.000617211 -0.000185388 2 6 -0.000146925 0.000183972 0.000331981 3 6 0.000139354 0.000161094 -0.000304108 4 6 0.000225116 0.000260533 0.000131568 5 6 -0.000256459 0.000038194 -0.000323134 6 6 0.000200170 -0.000489841 0.000397748 7 1 -0.000211393 -0.000031309 -0.000127521 8 1 -0.000200341 0.000112235 -0.000243395 9 1 -0.000114553 0.000222591 0.000230508 10 1 0.000032333 -0.000018619 -0.000213068 11 1 -0.000147616 0.000035733 0.000172651 12 1 0.000111420 0.000079338 0.000188782 13 1 0.000077935 -0.000025760 -0.000102040 14 1 0.000070377 0.000060102 0.000088779 15 1 0.000099778 -0.000006321 0.000064762 16 1 0.000024083 0.000035267 -0.000108125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617211 RMS 0.000203045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000451516 RMS 0.000140098 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16104 0.00594 0.01413 0.01425 0.01875 Eigenvalues --- 0.02068 0.04147 0.04656 0.05326 0.06281 Eigenvalues --- 0.06469 0.06488 0.06646 0.06699 0.07299 Eigenvalues --- 0.07881 0.08095 0.08278 0.08421 0.08688 Eigenvalues --- 0.09477 0.09967 0.14334 0.14933 0.14940 Eigenvalues --- 0.15918 0.19250 0.24087 0.36018 0.36030 Eigenvalues --- 0.36030 0.36056 0.36058 0.36058 0.36078 Eigenvalues --- 0.36247 0.36369 0.37254 0.39209 0.39334 Eigenvalues --- 0.41562 0.469491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.64875 -0.51044 -0.18246 -0.18213 0.17369 R13 D21 D36 D18 D35 1 0.17352 -0.13140 0.13119 -0.11137 0.11131 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06317 0.17369 -0.00011 -0.16104 2 R2 -0.58124 -0.51044 -0.00006 0.00594 3 R3 0.00406 -0.00193 -0.00014 0.01413 4 R4 0.00337 -0.00146 0.00004 0.01425 5 R5 -0.06337 -0.18246 0.00021 0.01875 6 R6 0.00000 0.01905 -0.00001 0.02068 7 R7 0.58497 0.64875 0.00000 0.04147 8 R8 -0.00342 -0.00464 0.00004 0.04656 9 R9 -0.00411 -0.00463 -0.00001 0.05326 10 R10 -0.06348 -0.18213 0.00001 0.06281 11 R11 -0.00342 -0.00466 0.00000 0.06469 12 R12 -0.00411 -0.00462 -0.00001 0.06488 13 R13 0.06303 0.17352 -0.00001 0.06646 14 R14 0.00000 0.01917 -0.00001 0.06699 15 R15 0.00337 -0.00145 -0.00008 0.07299 16 R16 0.00406 -0.00195 0.00000 0.07881 17 A1 0.11052 0.09919 0.00002 0.08095 18 A2 -0.04454 -0.03976 0.00000 0.08278 19 A3 -0.02072 -0.01757 0.00028 0.08421 20 A4 0.04228 -0.01517 0.00000 0.08688 21 A5 0.00793 0.03634 -0.00007 0.09477 22 A6 -0.01842 -0.00455 0.00002 0.09967 23 A7 -0.00021 -0.02935 0.00046 0.14334 24 A8 -0.00972 0.01704 -0.00007 0.14933 25 A9 0.00959 0.01772 0.00000 0.14940 26 A10 -0.10861 -0.09702 0.00000 0.15918 27 A11 0.02073 0.03111 0.00001 0.19250 28 A12 0.04483 0.04130 0.00093 0.24087 29 A13 -0.01016 -0.04771 -0.00003 0.36018 30 A14 -0.04208 -0.02174 0.00000 0.36030 31 A15 0.01853 0.01360 0.00000 0.36030 32 A16 -0.10713 -0.09662 0.00002 0.36056 33 A17 -0.01063 -0.04754 0.00000 0.36058 34 A18 -0.04252 -0.02191 0.00000 0.36058 35 A19 0.02073 0.03125 0.00004 0.36078 36 A20 0.04463 0.04098 -0.00008 0.36247 37 A21 0.01841 0.01360 0.00000 0.36369 38 A22 -0.00029 -0.02920 -0.00045 0.37254 39 A23 0.00963 0.01795 0.00002 0.39209 40 A24 -0.00969 0.01663 0.00000 0.39334 41 A25 0.10989 0.09874 0.00000 0.41562 42 A26 0.00761 0.03641 0.00051 0.46949 43 A27 0.04319 -0.01462 0.000001000.00000 44 A28 -0.02056 -0.01725 0.000001000.00000 45 A29 -0.04473 -0.04018 0.000001000.00000 46 A30 -0.01833 -0.00448 0.000001000.00000 47 D1 -0.05330 -0.06344 0.000001000.00000 48 D2 -0.05229 -0.04327 0.000001000.00000 49 D3 -0.16197 -0.09508 0.000001000.00000 50 D4 -0.16095 -0.07491 0.000001000.00000 51 D5 0.01552 0.03345 0.000001000.00000 52 D6 0.01653 0.05362 0.000001000.00000 53 D7 -0.00024 -0.00036 0.000001000.00000 54 D8 -0.00044 0.00938 0.000001000.00000 55 D9 -0.01215 0.01120 0.000001000.00000 56 D10 0.01181 -0.01147 0.000001000.00000 57 D11 0.01161 -0.00173 0.000001000.00000 58 D12 -0.00010 0.00009 0.000001000.00000 59 D13 -0.00005 -0.00980 0.000001000.00000 60 D14 -0.00025 -0.00006 0.000001000.00000 61 D15 -0.01196 0.00176 0.000001000.00000 62 D16 -0.05748 -0.03575 0.000001000.00000 63 D17 0.01242 0.06844 0.000001000.00000 64 D18 -0.16491 -0.11137 0.000001000.00000 65 D19 -0.05449 -0.05578 0.000001000.00000 66 D20 0.01541 0.04840 0.000001000.00000 67 D21 -0.16191 -0.13140 0.000001000.00000 68 D22 0.00000 -0.00013 0.000001000.00000 69 D23 -0.00049 -0.00261 0.000001000.00000 70 D24 -0.01172 -0.00294 0.000001000.00000 71 D25 0.00036 0.00208 0.000001000.00000 72 D26 -0.00013 -0.00040 0.000001000.00000 73 D27 -0.01137 -0.00073 0.000001000.00000 74 D28 0.01187 0.00239 0.000001000.00000 75 D29 0.01138 -0.00009 0.000001000.00000 76 D30 0.00015 -0.00042 0.000001000.00000 77 D31 0.05761 0.03565 0.000001000.00000 78 D32 0.05455 0.05553 0.000001000.00000 79 D33 -0.01201 -0.06809 0.000001000.00000 80 D34 -0.01507 -0.04821 0.000001000.00000 81 D35 0.16459 0.11131 0.000001000.00000 82 D36 0.16154 0.13119 0.000001000.00000 83 D37 0.05257 0.06352 0.000001000.00000 84 D38 -0.01554 -0.03328 0.000001000.00000 85 D39 0.16186 0.09534 0.000001000.00000 86 D40 0.05162 0.04338 0.000001000.00000 87 D41 -0.01650 -0.05342 0.000001000.00000 88 D42 0.16090 0.07520 0.000001000.00000 RFO step: Lambda0=7.644117457D-08 Lambda=-1.17840092D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00260789 RMS(Int)= 0.00000458 Iteration 2 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61025 0.00026 0.00000 0.00106 0.00106 2.61132 R2 4.03966 0.00026 0.00000 -0.00033 -0.00033 4.03933 R3 2.02945 0.00003 0.00000 0.00016 0.00016 2.02961 R4 2.03021 -0.00006 0.00000 -0.00001 -0.00001 2.03020 R5 2.61082 0.00025 0.00000 0.00048 0.00048 2.61130 R6 2.03444 -0.00018 0.00000 -0.00030 -0.00030 2.03414 R7 4.03699 0.00010 0.00000 0.00017 0.00017 4.03717 R8 2.03034 -0.00008 0.00000 -0.00011 -0.00011 2.03023 R9 2.02940 0.00004 0.00000 0.00018 0.00018 2.02958 R10 2.61088 0.00025 0.00000 0.00056 0.00056 2.61145 R11 2.03034 -0.00008 0.00000 -0.00012 -0.00012 2.03021 R12 2.02941 0.00005 0.00000 0.00019 0.00019 2.02960 R13 2.61018 0.00026 0.00000 0.00099 0.00099 2.61117 R14 2.03445 -0.00018 0.00000 -0.00030 -0.00030 2.03415 R15 2.03021 -0.00005 0.00000 0.00001 0.00001 2.03022 R16 2.02945 0.00003 0.00000 0.00015 0.00015 2.02960 A1 1.80423 -0.00007 0.00000 0.00065 0.00065 1.80488 A2 2.08661 0.00008 0.00000 0.00012 0.00012 2.08673 A3 2.07537 -0.00003 0.00000 0.00026 0.00026 2.07563 A4 1.75999 0.00021 0.00000 0.00108 0.00108 1.76107 A5 1.60005 -0.00020 0.00000 -0.00200 -0.00200 1.59805 A6 2.00202 -0.00003 0.00000 -0.00031 -0.00031 2.00170 A7 2.12100 0.00045 0.00000 0.00192 0.00191 2.12291 A8 2.04985 -0.00019 0.00000 -0.00019 -0.00019 2.04966 A9 2.05051 -0.00023 0.00000 -0.00053 -0.00053 2.04999 A10 1.80451 -0.00003 0.00000 0.00040 0.00040 1.80491 A11 2.07321 -0.00001 0.00000 -0.00009 -0.00009 2.07313 A12 2.08807 0.00004 0.00000 0.00044 0.00044 2.08850 A13 1.59708 -0.00004 0.00000 -0.00157 -0.00157 1.59551 A14 1.76468 0.00004 0.00000 0.00086 0.00086 1.76554 A15 2.00151 -0.00002 0.00000 -0.00027 -0.00027 2.00124 A16 1.80467 -0.00003 0.00000 0.00059 0.00059 1.80526 A17 1.59681 -0.00005 0.00000 -0.00192 -0.00192 1.59489 A18 1.76492 0.00005 0.00000 0.00121 0.00121 1.76613 A19 2.07351 0.00000 0.00000 0.00019 0.00019 2.07370 A20 2.08773 0.00004 0.00000 0.00011 0.00011 2.08784 A21 2.00149 -0.00002 0.00000 -0.00031 -0.00031 2.00118 A22 2.12109 0.00045 0.00000 0.00195 0.00195 2.12303 A23 2.05050 -0.00024 0.00000 -0.00052 -0.00052 2.04999 A24 2.04971 -0.00018 0.00000 -0.00023 -0.00023 2.04948 A25 1.80402 -0.00006 0.00000 0.00045 0.00045 1.80446 A26 1.60039 -0.00020 0.00000 -0.00164 -0.00164 1.59875 A27 1.75970 0.00020 0.00000 0.00075 0.00075 1.76045 A28 2.07524 -0.00003 0.00000 0.00002 0.00002 2.07526 A29 2.08679 0.00009 0.00000 0.00041 0.00041 2.08720 A30 2.00205 -0.00003 0.00000 -0.00028 -0.00028 2.00178 D1 -1.13085 0.00015 0.00000 0.00299 0.00299 -1.12786 D2 1.63086 0.00021 0.00000 0.00640 0.00640 1.63725 D3 -3.06675 -0.00010 0.00000 0.00113 0.00113 -3.06561 D4 -0.30504 -0.00004 0.00000 0.00454 0.00454 -0.30050 D5 0.60636 -0.00014 0.00000 0.00109 0.00109 0.60745 D6 -2.91511 -0.00009 0.00000 0.00449 0.00449 -2.91062 D7 -0.00175 0.00001 0.00000 -0.00180 -0.00180 -0.00354 D8 2.09730 -0.00010 0.00000 -0.00217 -0.00217 2.09512 D9 -2.16902 -0.00015 0.00000 -0.00274 -0.00274 -2.17175 D10 2.16553 0.00016 0.00000 -0.00095 -0.00095 2.16458 D11 -2.01861 0.00005 0.00000 -0.00133 -0.00133 -2.01994 D12 -0.00174 0.00000 0.00000 -0.00189 -0.00189 -0.00363 D13 -2.10086 0.00011 0.00000 -0.00160 -0.00160 -2.10246 D14 -0.00182 0.00000 0.00000 -0.00197 -0.00197 -0.00379 D15 2.01506 -0.00005 0.00000 -0.00253 -0.00253 2.01252 D16 1.13279 -0.00014 0.00000 -0.00130 -0.00130 1.13150 D17 -0.60034 -0.00007 0.00000 0.00036 0.00036 -0.59999 D18 3.07541 -0.00009 0.00000 0.00027 0.00027 3.07568 D19 -1.62878 -0.00020 0.00000 -0.00478 -0.00478 -1.63355 D20 2.92127 -0.00013 0.00000 -0.00312 -0.00312 2.91815 D21 0.31384 -0.00016 0.00000 -0.00321 -0.00321 0.31063 D22 -0.00185 0.00001 0.00000 -0.00184 -0.00184 -0.00369 D23 -2.09816 0.00003 0.00000 -0.00158 -0.00158 -2.09974 D24 2.16891 0.00006 0.00000 -0.00097 -0.00097 2.16794 D25 2.09420 -0.00002 0.00000 -0.00232 -0.00232 2.09188 D26 -0.00211 0.00001 0.00000 -0.00206 -0.00206 -0.00417 D27 -2.01823 0.00003 0.00000 -0.00145 -0.00145 -2.01968 D28 -2.17281 -0.00005 0.00000 -0.00285 -0.00285 -2.17566 D29 2.01406 -0.00002 0.00000 -0.00259 -0.00259 2.01147 D30 -0.00206 0.00001 0.00000 -0.00198 -0.00198 -0.00403 D31 -1.13103 0.00013 0.00000 0.00305 0.00305 -1.12798 D32 1.63034 0.00020 0.00000 0.00652 0.00652 1.63686 D33 0.60199 0.00006 0.00000 0.00118 0.00118 0.60317 D34 -2.91983 0.00013 0.00000 0.00466 0.00465 -2.91518 D35 -3.07390 0.00008 0.00000 0.00108 0.00108 -3.07282 D36 -0.31253 0.00015 0.00000 0.00455 0.00455 -0.30798 D37 1.13250 -0.00016 0.00000 -0.00130 -0.00130 1.13119 D38 -0.60495 0.00013 0.00000 0.00037 0.00037 -0.60458 D39 3.06797 0.00009 0.00000 0.00013 0.00013 3.06810 D40 -1.62904 -0.00021 0.00000 -0.00471 -0.00471 -1.63375 D41 2.91670 0.00007 0.00000 -0.00304 -0.00304 2.91366 D42 0.30644 0.00003 0.00000 -0.00328 -0.00328 0.30316 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.011699 0.001800 NO RMS Displacement 0.002607 0.001200 NO Predicted change in Energy=-5.855500D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037831 -1.594711 -1.863163 2 6 0 0.004902 -0.969716 -2.520123 3 6 0 0.142133 0.405292 -2.518663 4 6 0 0.508170 0.864634 -0.464611 5 6 0 0.475990 -0.371890 0.151562 6 6 0 -0.677411 -1.131698 0.192248 7 1 0 -1.073867 -2.667502 -1.826426 8 1 0 0.883872 -1.555983 -2.726002 9 1 0 1.412863 -0.885355 0.283145 10 1 0 -1.625118 -0.632857 0.277287 11 1 0 -0.648832 -2.116593 0.619660 12 1 0 -1.997289 -1.112224 -1.834053 13 1 0 -0.743452 1.013521 -2.524483 14 1 0 0.997475 0.854580 -2.987728 15 1 0 -0.365981 1.487682 -0.421241 16 1 0 1.436884 1.399731 -0.532963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381850 0.000000 3 C 2.412884 1.381840 0.000000 4 C 3.224042 2.800580 2.136377 0.000000 5 C 2.801082 2.777989 2.800995 1.381918 0.000000 6 C 2.137522 2.801561 3.222270 2.412967 1.381773 7 H 1.074024 2.127777 3.376376 4.102848 3.403575 8 H 2.106878 1.076422 2.107076 3.333831 3.138283 9 H 3.334026 3.138118 3.336263 2.107147 1.076425 10 H 2.419007 3.255141 3.466737 2.709947 2.120982 11 H 2.566728 3.406014 4.102999 3.376687 2.127987 12 H 1.074337 2.121266 2.710843 3.472847 3.256973 13 H 2.706821 2.119736 1.074354 2.414911 3.250788 14 H 3.377299 2.128829 1.074008 2.570144 3.410472 15 H 3.468670 3.252947 2.414316 1.074341 2.120148 16 H 4.106133 3.407881 2.570660 1.074016 2.128505 6 7 8 9 10 6 C 0.000000 7 H 2.567278 0.000000 8 H 3.336736 2.424346 0.000000 9 H 2.106702 3.716203 3.128025 0.000000 10 H 1.074348 2.978131 4.020813 3.048462 0.000000 11 H 1.074018 2.543126 3.722488 2.424825 1.808818 12 H 2.418337 1.808772 3.048538 4.020340 2.196829 13 H 3.462218 3.761169 3.048138 4.017238 3.367167 14 H 4.106433 4.247840 2.427390 3.728074 4.444186 15 H 2.708230 4.443107 4.017207 3.048237 2.563212 16 H 3.377026 4.951697 3.721759 2.426566 3.763479 11 12 13 14 15 11 H 0.000000 12 H 2.974525 0.000000 13 H 4.437590 2.562732 0.000000 14 H 4.954942 3.764027 1.808503 0.000000 15 H 3.762217 3.378863 2.188822 2.974338 0.000000 16 H 4.247738 4.449303 2.978116 2.552674 1.808463 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070949 1.204957 -0.177092 2 6 0 -1.388991 -0.002860 0.414123 3 6 0 -1.065986 -1.207920 -0.179998 4 6 0 1.070386 -1.205257 -0.176599 5 6 0 1.388992 0.002758 0.414069 6 6 0 1.066568 1.207704 -0.180444 7 1 0 -1.274436 2.120735 0.345854 8 1 0 -1.564079 -0.004320 1.476209 9 1 0 1.563932 0.005033 1.476181 10 1 0 1.094821 1.282127 -1.251838 11 1 0 1.268674 2.126000 0.338595 12 1 0 -1.102005 1.283365 -1.248114 13 1 0 -1.090746 -1.279339 -1.251689 14 1 0 -1.273499 -2.127092 0.335321 15 1 0 1.098072 -1.281080 -1.247904 16 1 0 1.279157 -2.121724 0.343028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5337884 3.7653288 2.3828245 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8848581457 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\new_boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 0.000000 -0.000427 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602796275 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368369 -0.000131882 -0.000247977 2 6 -0.000310556 0.000119310 0.000178893 3 6 -0.000153957 -0.000185214 -0.000233596 4 6 -0.000046108 -0.000065609 0.000302139 5 6 -0.000350423 0.000063608 -0.000115133 6 6 0.000441792 -0.000035359 0.000170087 7 1 -0.000154013 0.000039732 -0.000190319 8 1 -0.000044029 0.000039706 -0.000053280 9 1 -0.000025129 0.000066242 0.000046463 10 1 0.000072513 0.000007769 -0.000146530 11 1 -0.000062709 0.000118547 0.000164798 12 1 0.000134301 0.000088475 0.000111589 13 1 0.000043275 -0.000016020 -0.000130976 14 1 0.000039067 -0.000049970 0.000123752 15 1 0.000065135 -0.000001031 0.000092683 16 1 -0.000017528 -0.000058303 -0.000072594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441792 RMS 0.000156708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356984 RMS 0.000093727 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15953 0.00390 0.01421 0.01473 0.01713 Eigenvalues --- 0.02065 0.04139 0.05048 0.05323 0.06286 Eigenvalues --- 0.06445 0.06467 0.06646 0.06798 0.07267 Eigenvalues --- 0.07877 0.08108 0.08284 0.08367 0.08698 Eigenvalues --- 0.09459 0.09966 0.13893 0.14958 0.14966 Eigenvalues --- 0.15925 0.19266 0.23870 0.36019 0.36030 Eigenvalues --- 0.36030 0.36056 0.36058 0.36058 0.36091 Eigenvalues --- 0.36261 0.36369 0.37204 0.39244 0.39336 Eigenvalues --- 0.41570 0.476721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.64416 -0.51532 -0.18175 -0.18149 0.17324 R13 D21 D36 D18 D35 1 0.17316 -0.13036 0.12864 -0.11201 0.11040 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06317 0.17324 -0.00005 -0.15953 2 R2 -0.58132 -0.51532 -0.00014 0.00390 3 R3 0.00406 -0.00194 0.00003 0.01421 4 R4 0.00337 -0.00170 0.00013 0.01473 5 R5 -0.06333 -0.18175 -0.00004 0.01713 6 R6 0.00000 0.01940 0.00000 0.02065 7 R7 0.58510 0.64416 0.00000 0.04139 8 R8 -0.00342 -0.00510 0.00013 0.05048 9 R9 -0.00411 -0.00478 -0.00003 0.05323 10 R10 -0.06347 -0.18149 0.00001 0.06286 11 R11 -0.00342 -0.00511 0.00001 0.06445 12 R12 -0.00411 -0.00477 0.00000 0.06467 13 R13 0.06301 0.17316 -0.00001 0.06646 14 R14 0.00000 0.01951 -0.00009 0.06798 15 R15 0.00337 -0.00170 0.00003 0.07267 16 R16 0.00406 -0.00196 0.00000 0.07877 17 A1 0.11048 0.09868 0.00003 0.08108 18 A2 -0.04463 -0.03927 -0.00001 0.08284 19 A3 -0.02064 -0.01892 0.00012 0.08367 20 A4 0.04234 -0.01512 0.00000 0.08698 21 A5 0.00785 0.04057 -0.00006 0.09459 22 A6 -0.01837 -0.00556 0.00015 0.09966 23 A7 -0.00031 -0.03079 0.00043 0.13893 24 A8 -0.00965 0.01716 0.00001 0.14958 25 A9 0.00963 0.01840 0.00003 0.14966 26 A10 -0.10862 -0.09736 0.00000 0.15925 27 A11 0.02060 0.03054 -0.00001 0.19266 28 A12 0.04496 0.04181 0.00027 0.23870 29 A13 -0.01005 -0.04514 0.00002 0.36019 30 A14 -0.04213 -0.02292 0.00000 0.36030 31 A15 0.01849 0.01311 0.00000 0.36030 32 A16 -0.10713 -0.09713 0.00000 0.36056 33 A17 -0.01053 -0.04466 0.00000 0.36058 34 A18 -0.04257 -0.02339 0.00000 0.36058 35 A19 0.02066 0.03042 -0.00007 0.36091 36 A20 0.04473 0.04182 -0.00013 0.36261 37 A21 0.01837 0.01316 0.00000 0.36369 38 A22 -0.00017 -0.03051 -0.00017 0.37204 39 A23 0.00956 0.01850 0.00009 0.39244 40 A24 -0.00973 0.01677 0.00001 0.39336 41 A25 0.10987 0.09850 0.00000 0.41570 42 A26 0.00752 0.04027 -0.00060 0.47672 43 A27 0.04325 -0.01431 0.000001000.00000 44 A28 -0.02043 -0.01834 0.000001000.00000 45 A29 -0.04485 -0.03999 0.000001000.00000 46 A30 -0.01828 -0.00552 0.000001000.00000 47 D1 -0.05317 -0.06592 0.000001000.00000 48 D2 -0.05214 -0.04732 0.000001000.00000 49 D3 -0.16193 -0.09753 0.000001000.00000 50 D4 -0.16091 -0.07893 0.000001000.00000 51 D5 0.01555 0.03523 0.000001000.00000 52 D6 0.01658 0.05383 0.000001000.00000 53 D7 -0.00032 0.00147 0.000001000.00000 54 D8 -0.00061 0.01097 0.000001000.00000 55 D9 -0.01235 0.01266 0.000001000.00000 56 D10 0.01193 -0.00913 0.000001000.00000 57 D11 0.01164 0.00037 0.000001000.00000 58 D12 -0.00010 0.00206 0.000001000.00000 59 D13 0.00004 -0.00750 0.000001000.00000 60 D14 -0.00025 0.00200 0.000001000.00000 61 D15 -0.01199 0.00370 0.000001000.00000 62 D16 -0.05724 -0.03483 0.000001000.00000 63 D17 0.01253 0.06664 0.000001000.00000 64 D18 -0.16481 -0.11201 0.000001000.00000 65 D19 -0.05431 -0.05318 0.000001000.00000 66 D20 0.01546 0.04829 0.000001000.00000 67 D21 -0.16188 -0.13036 0.000001000.00000 68 D22 0.00007 0.00192 0.000001000.00000 69 D23 -0.00058 -0.00066 0.000001000.00000 70 D24 -0.01186 -0.00104 0.000001000.00000 71 D25 0.00051 0.00442 0.000001000.00000 72 D26 -0.00014 0.00184 0.000001000.00000 73 D27 -0.01142 0.00146 0.000001000.00000 74 D28 0.01206 0.00469 0.000001000.00000 75 D29 0.01141 0.00211 0.000001000.00000 76 D30 0.00013 0.00174 0.000001000.00000 77 D31 0.05742 0.03287 0.000001000.00000 78 D32 0.05440 0.05111 0.000001000.00000 79 D33 -0.01210 -0.06801 0.000001000.00000 80 D34 -0.01511 -0.04977 0.000001000.00000 81 D35 0.16451 0.11040 0.000001000.00000 82 D36 0.16149 0.12864 0.000001000.00000 83 D37 0.05240 0.06415 0.000001000.00000 84 D38 -0.01559 -0.03669 0.000001000.00000 85 D39 0.16182 0.09635 0.000001000.00000 86 D40 0.05145 0.04556 0.000001000.00000 87 D41 -0.01654 -0.05529 0.000001000.00000 88 D42 0.16087 0.07776 0.000001000.00000 RFO step: Lambda0=1.502094475D-08 Lambda=-9.35919083D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00422136 RMS(Int)= 0.00000863 Iteration 2 RMS(Cart)= 0.00000994 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61132 -0.00035 0.00000 -0.00167 -0.00167 2.60965 R2 4.03933 0.00028 0.00000 0.00934 0.00934 4.04867 R3 2.02961 -0.00004 0.00000 -0.00031 -0.00031 2.02931 R4 2.03020 -0.00008 0.00000 -0.00042 -0.00042 2.02978 R5 2.61130 -0.00022 0.00000 -0.00117 -0.00117 2.61013 R6 2.03414 -0.00005 0.00000 0.00015 0.00015 2.03429 R7 4.03717 0.00018 0.00000 0.00745 0.00745 4.04462 R8 2.03023 -0.00004 0.00000 -0.00008 -0.00008 2.03016 R9 2.02958 -0.00004 0.00000 -0.00026 -0.00026 2.02932 R10 2.61145 -0.00021 0.00000 -0.00094 -0.00094 2.61050 R11 2.03021 -0.00005 0.00000 -0.00012 -0.00012 2.03009 R12 2.02960 -0.00004 0.00000 -0.00023 -0.00023 2.02937 R13 2.61117 -0.00036 0.00000 -0.00190 -0.00190 2.60927 R14 2.03415 -0.00005 0.00000 0.00015 0.00015 2.03430 R15 2.03022 -0.00007 0.00000 -0.00038 -0.00038 2.02985 R16 2.02960 -0.00004 0.00000 -0.00033 -0.00033 2.02927 A1 1.80488 0.00001 0.00000 -0.00067 -0.00067 1.80421 A2 2.08673 0.00002 0.00000 0.00054 0.00054 2.08727 A3 2.07563 -0.00005 0.00000 0.00006 0.00006 2.07569 A4 1.76107 0.00014 0.00000 0.00165 0.00165 1.76272 A5 1.59805 -0.00011 0.00000 -0.00362 -0.00362 1.59443 A6 2.00170 0.00000 0.00000 0.00068 0.00068 2.00239 A7 2.12291 0.00004 0.00000 -0.00007 -0.00008 2.12283 A8 2.04966 -0.00003 0.00000 0.00113 0.00113 2.05078 A9 2.04999 0.00000 0.00000 0.00113 0.00112 2.05111 A10 1.80491 0.00002 0.00000 -0.00095 -0.00096 1.80395 A11 2.07313 0.00000 0.00000 0.00030 0.00030 2.07343 A12 2.08850 -0.00001 0.00000 0.00021 0.00021 2.08871 A13 1.59551 0.00002 0.00000 0.00088 0.00088 1.59639 A14 1.76554 -0.00003 0.00000 -0.00140 -0.00140 1.76414 A15 2.00124 0.00000 0.00000 0.00030 0.00030 2.00154 A16 1.80526 0.00002 0.00000 -0.00037 -0.00038 1.80488 A17 1.59489 0.00002 0.00000 -0.00022 -0.00022 1.59468 A18 1.76613 -0.00002 0.00000 -0.00032 -0.00031 1.76581 A19 2.07370 0.00000 0.00000 0.00109 0.00109 2.07479 A20 2.08784 -0.00001 0.00000 -0.00073 -0.00073 2.08711 A21 2.00118 0.00000 0.00000 0.00017 0.00017 2.00135 A22 2.12303 0.00004 0.00000 -0.00003 -0.00004 2.12300 A23 2.04999 -0.00001 0.00000 0.00120 0.00119 2.05118 A24 2.04948 -0.00002 0.00000 0.00104 0.00104 2.05052 A25 1.80446 0.00002 0.00000 -0.00127 -0.00127 1.80319 A26 1.59875 -0.00011 0.00000 -0.00250 -0.00251 1.59624 A27 1.76045 0.00013 0.00000 0.00060 0.00060 1.76105 A28 2.07526 -0.00005 0.00000 -0.00069 -0.00069 2.07457 A29 2.08720 0.00002 0.00000 0.00144 0.00144 2.08864 A30 2.00178 0.00000 0.00000 0.00080 0.00080 2.00258 D1 -1.12786 0.00005 0.00000 0.00094 0.00094 -1.12692 D2 1.63725 0.00006 0.00000 0.00773 0.00773 1.64498 D3 -3.06561 -0.00014 0.00000 -0.00090 -0.00089 -3.06651 D4 -0.30050 -0.00013 0.00000 0.00589 0.00589 -0.29461 D5 0.60745 -0.00010 0.00000 -0.00375 -0.00375 0.60370 D6 -2.91062 -0.00008 0.00000 0.00304 0.00304 -2.90758 D7 -0.00354 0.00001 0.00000 -0.00547 -0.00547 -0.00902 D8 2.09512 -0.00007 0.00000 -0.00714 -0.00714 2.08798 D9 -2.17175 -0.00008 0.00000 -0.00681 -0.00681 -2.17856 D10 2.16458 0.00010 0.00000 -0.00445 -0.00445 2.16012 D11 -2.01994 0.00001 0.00000 -0.00612 -0.00612 -2.02606 D12 -0.00363 0.00001 0.00000 -0.00579 -0.00579 -0.00942 D13 -2.10246 0.00009 0.00000 -0.00437 -0.00437 -2.10683 D14 -0.00379 0.00001 0.00000 -0.00603 -0.00603 -0.00983 D15 2.01252 0.00000 0.00000 -0.00571 -0.00571 2.00681 D16 1.13150 -0.00006 0.00000 0.00441 0.00440 1.13590 D17 -0.59999 -0.00010 0.00000 0.00383 0.00383 -0.59616 D18 3.07568 -0.00009 0.00000 0.00209 0.00209 3.07776 D19 -1.63355 -0.00006 0.00000 -0.00238 -0.00238 -1.63593 D20 2.91815 -0.00011 0.00000 -0.00295 -0.00295 2.91519 D21 0.31063 -0.00009 0.00000 -0.00470 -0.00470 0.30593 D22 -0.00369 0.00001 0.00000 -0.00553 -0.00553 -0.00923 D23 -2.09974 0.00000 0.00000 -0.00654 -0.00654 -2.10628 D24 2.16794 0.00000 0.00000 -0.00662 -0.00663 2.16131 D25 2.09188 0.00002 0.00000 -0.00512 -0.00512 2.08676 D26 -0.00417 0.00001 0.00000 -0.00613 -0.00613 -0.01030 D27 -2.01968 0.00000 0.00000 -0.00621 -0.00621 -2.02589 D28 -2.17566 0.00003 0.00000 -0.00478 -0.00478 -2.18045 D29 2.01147 0.00002 0.00000 -0.00579 -0.00579 2.00568 D30 -0.00403 0.00001 0.00000 -0.00588 -0.00588 -0.00991 D31 -1.12798 0.00005 0.00000 0.00082 0.00082 -1.12716 D32 1.63686 0.00006 0.00000 0.00766 0.00766 1.64452 D33 0.60317 0.00008 0.00000 0.00070 0.00070 0.60387 D34 -2.91518 0.00009 0.00000 0.00753 0.00753 -2.90764 D35 -3.07282 0.00006 0.00000 0.00183 0.00183 -3.07099 D36 -0.30798 0.00008 0.00000 0.00866 0.00866 -0.29932 D37 1.13119 -0.00006 0.00000 0.00422 0.00422 1.13541 D38 -0.60458 0.00008 0.00000 0.00819 0.00819 -0.59639 D39 3.06810 0.00013 0.00000 0.00476 0.00476 3.07286 D40 -1.63375 -0.00007 0.00000 -0.00265 -0.00265 -1.63640 D41 2.91366 0.00007 0.00000 0.00132 0.00132 2.91498 D42 0.30316 0.00011 0.00000 -0.00210 -0.00211 0.30105 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.011692 0.001800 NO RMS Displacement 0.004223 0.001200 NO Predicted change in Energy=-4.675326D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035647 -1.597109 -1.865856 2 6 0 0.005433 -0.969651 -2.521234 3 6 0 0.138592 0.405137 -2.519776 4 6 0 0.510350 0.863777 -0.462493 5 6 0 0.476097 -0.372626 0.152693 6 6 0 -0.678138 -1.129290 0.194114 7 1 0 -1.069596 -2.669815 -1.829394 8 1 0 0.884377 -1.554292 -2.732189 9 1 0 1.412166 -0.886413 0.289288 10 1 0 -1.624587 -0.627462 0.272830 11 1 0 -0.653816 -2.112828 0.624461 12 1 0 -1.995432 -1.115878 -1.834973 13 1 0 -0.748559 1.011025 -2.523143 14 1 0 0.992031 0.857100 -2.989419 15 1 0 -0.361526 1.489801 -0.417815 16 1 0 1.440761 1.395437 -0.532647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380968 0.000000 3 C 2.411521 1.381222 0.000000 4 C 3.227304 2.802644 2.140320 0.000000 5 C 2.803439 2.779902 2.803732 1.381419 0.000000 6 C 2.142462 2.804616 3.222842 2.411628 1.380766 7 H 1.073863 2.127179 3.375155 4.104987 3.405131 8 H 2.106859 1.076499 2.107291 3.337435 3.144133 9 H 3.337892 3.144020 3.343790 2.107513 1.076503 10 H 2.420960 3.252823 3.460304 2.706002 2.119492 11 H 2.571661 3.411285 4.105397 3.375933 2.127809 12 H 1.074116 2.120330 2.708597 3.475871 3.257560 13 H 2.704960 2.119336 1.074313 2.419259 3.251826 14 H 3.375946 2.128284 1.073869 2.572435 3.413398 15 H 3.475669 3.256983 2.417614 1.074277 2.120313 16 H 4.106747 3.407094 2.573912 1.073895 2.127513 6 7 8 9 10 6 C 0.000000 7 H 2.573138 0.000000 8 H 3.344447 2.424343 0.000000 9 H 2.106517 3.718667 3.139099 0.000000 10 H 1.074148 2.983047 4.022941 3.047817 0.000000 11 H 1.073842 2.550395 3.734314 2.425843 1.808964 12 H 2.419222 1.808846 3.048033 4.022047 2.195202 13 H 3.459681 3.759380 3.048119 4.022284 3.357012 14 H 4.107322 4.246775 2.427462 3.737147 4.437667 15 H 2.708199 4.449307 4.021829 3.048339 2.560296 16 H 3.375227 4.950730 3.721351 2.425538 3.759956 11 12 13 14 15 11 H 0.000000 12 H 2.973661 0.000000 13 H 4.435633 2.559685 0.000000 14 H 4.958772 3.761692 1.808525 0.000000 15 H 3.761743 3.386377 2.193497 2.974152 0.000000 16 H 4.246654 4.450863 2.983785 2.554779 1.808406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076615 1.202333 -0.174489 2 6 0 -1.389938 -0.006834 0.414420 3 6 0 -1.064744 -1.209145 -0.182633 4 6 0 1.075549 -1.202596 -0.174090 5 6 0 1.389929 0.007045 0.414341 6 6 0 1.065820 1.208996 -0.182972 7 1 0 -1.282223 2.116635 0.349876 8 1 0 -1.569548 -0.011072 1.475821 9 1 0 1.569465 0.012175 1.475755 10 1 0 1.088692 1.278268 -1.254640 11 1 0 1.268071 2.129739 0.331289 12 1 0 -1.106487 1.281967 -1.245232 13 1 0 -1.087751 -1.277632 -1.254514 14 1 0 -1.270312 -2.130077 0.330028 15 1 0 1.105721 -1.281953 -1.245007 16 1 0 1.284361 -2.116847 0.349161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5379130 3.7552893 2.3799898 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8297799597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\new_boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000099 0.000000 -0.001229 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602796922 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099624 -0.000332370 -0.000017549 2 6 -0.000183691 -0.000296516 -0.000202848 3 6 0.000212805 0.000476457 0.000179203 4 6 0.000122495 0.000330156 -0.000471883 5 6 -0.000058998 -0.000144338 0.000341119 6 6 0.000122881 -0.000275967 0.000172195 7 1 -0.000172105 -0.000058592 -0.000103670 8 1 -0.000029587 0.000131499 0.000186270 9 1 -0.000096044 0.000048819 -0.000203622 10 1 -0.000089359 -0.000028012 -0.000095314 11 1 -0.000053370 -0.000015466 0.000098861 12 1 -0.000001798 0.000093015 0.000144576 13 1 0.000040616 0.000023434 -0.000008300 14 1 0.000081688 0.000024411 0.000048631 15 1 -0.000012223 -0.000065699 -0.000038051 16 1 0.000017066 0.000089168 -0.000029618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476457 RMS 0.000172792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000482414 RMS 0.000116519 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15892 0.00538 0.01425 0.01599 0.01819 Eigenvalues --- 0.02060 0.04132 0.04592 0.05317 0.06294 Eigenvalues --- 0.06410 0.06466 0.06637 0.06702 0.07358 Eigenvalues --- 0.07875 0.08103 0.08265 0.08284 0.08700 Eigenvalues --- 0.09490 0.10065 0.13989 0.14991 0.14995 Eigenvalues --- 0.15910 0.19252 0.24036 0.36020 0.36030 Eigenvalues --- 0.36030 0.36056 0.36058 0.36058 0.36089 Eigenvalues --- 0.36245 0.36369 0.37232 0.39269 0.39345 Eigenvalues --- 0.41569 0.481891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.62396 -0.53621 -0.17892 -0.17878 0.17652 R1 D21 D18 D36 D35 1 0.17609 -0.12212 -0.11586 0.11356 0.10747 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06322 0.17609 -0.00040 -0.15892 2 R2 -0.58119 -0.53621 0.00008 0.00538 3 R3 0.00406 -0.00142 0.00001 0.01425 4 R4 0.00337 -0.00101 -0.00003 0.01599 5 R5 -0.06332 -0.17878 0.00016 0.01819 6 R6 0.00000 0.01967 0.00000 0.02060 7 R7 0.58506 0.62396 0.00000 0.04132 8 R8 -0.00342 -0.00504 -0.00002 0.04592 9 R9 -0.00411 -0.00438 -0.00002 0.05317 10 R10 -0.06352 -0.17892 0.00002 0.06294 11 R11 -0.00342 -0.00494 0.00008 0.06410 12 R12 -0.00411 -0.00446 0.00000 0.06466 13 R13 0.06300 0.17652 0.00000 0.06637 14 R14 0.00000 0.01978 -0.00008 0.06702 15 R15 0.00337 -0.00112 0.00013 0.07358 16 R16 0.00406 -0.00137 0.00000 0.07875 17 A1 0.11049 0.09902 0.00002 0.08103 18 A2 -0.04458 -0.03900 0.00020 0.08265 19 A3 -0.02039 -0.02016 0.00001 0.08284 20 A4 0.04217 -0.01817 0.00000 0.08700 21 A5 0.00795 0.04932 0.00006 0.09490 22 A6 -0.01822 -0.00722 -0.00015 0.10065 23 A7 -0.00061 -0.03377 0.00008 0.13989 24 A8 -0.00958 0.01665 -0.00006 0.14991 25 A9 0.00988 0.01788 -0.00004 0.14995 26 A10 -0.10869 -0.09628 0.00000 0.15910 27 A11 0.02049 0.02932 0.00002 0.19252 28 A12 0.04485 0.04165 0.00050 0.24036 29 A13 -0.00999 -0.04252 -0.00006 0.36020 30 A14 -0.04212 -0.02274 0.00000 0.36030 31 A15 0.01843 0.01222 0.00001 0.36030 32 A16 -0.10718 -0.09690 0.00002 0.36056 33 A17 -0.01051 -0.04004 0.00000 0.36058 34 A18 -0.04254 -0.02535 -0.00001 0.36058 35 A19 0.02071 0.02781 0.00009 0.36089 36 A20 0.04454 0.04339 0.00008 0.36245 37 A21 0.01833 0.01252 0.00000 0.36369 38 A22 0.00017 -0.03306 -0.00023 0.37232 39 A23 0.00949 0.01776 0.00019 0.39269 40 A24 -0.00998 0.01604 0.00002 0.39345 41 A25 0.10990 0.10002 0.00000 0.41569 42 A26 0.00759 0.04692 0.00073 0.48189 43 A27 0.04310 -0.01536 0.000001000.00000 44 A28 -0.02001 -0.01802 0.000001000.00000 45 A29 -0.04487 -0.04154 0.000001000.00000 46 A30 -0.01812 -0.00735 0.000001000.00000 47 D1 -0.05332 -0.07047 0.000001000.00000 48 D2 -0.05224 -0.06397 0.000001000.00000 49 D3 -0.16205 -0.09876 0.000001000.00000 50 D4 -0.16097 -0.09226 0.000001000.00000 51 D5 0.01550 0.04076 0.000001000.00000 52 D6 0.01658 0.04727 0.000001000.00000 53 D7 -0.00058 0.01077 0.000001000.00000 54 D8 -0.00088 0.02224 0.000001000.00000 55 D9 -0.01257 0.02344 0.000001000.00000 56 D10 0.01191 -0.00050 0.000001000.00000 57 D11 0.01161 0.01097 0.000001000.00000 58 D12 -0.00008 0.01217 0.000001000.00000 59 D13 0.00004 0.00111 0.000001000.00000 60 D14 -0.00026 0.01258 0.000001000.00000 61 D15 -0.01195 0.01378 0.000001000.00000 62 D16 -0.05722 -0.03963 0.000001000.00000 63 D17 0.01262 0.05855 0.000001000.00000 64 D18 -0.16481 -0.11586 0.000001000.00000 65 D19 -0.05437 -0.04588 0.000001000.00000 66 D20 0.01547 0.05229 0.000001000.00000 67 D21 -0.16196 -0.12212 0.000001000.00000 68 D22 0.00029 0.01184 0.000001000.00000 69 D23 -0.00043 0.01058 0.000001000.00000 70 D24 -0.01169 0.01001 0.000001000.00000 71 D25 0.00056 0.01398 0.000001000.00000 72 D26 -0.00016 0.01271 0.000001000.00000 73 D27 -0.01142 0.01214 0.000001000.00000 74 D28 0.01206 0.01400 0.000001000.00000 75 D29 0.01134 0.01274 0.000001000.00000 76 D30 0.00008 0.01217 0.000001000.00000 77 D31 0.05753 0.02853 0.000001000.00000 78 D32 0.05454 0.03462 0.000001000.00000 79 D33 -0.01212 -0.06774 0.000001000.00000 80 D34 -0.01510 -0.06165 0.000001000.00000 81 D35 0.16455 0.10747 0.000001000.00000 82 D36 0.16156 0.11356 0.000001000.00000 83 D37 0.05243 0.05958 0.000001000.00000 84 D38 -0.01560 -0.04995 0.000001000.00000 85 D39 0.16191 0.09099 0.000001000.00000 86 D40 0.05149 0.05314 0.000001000.00000 87 D41 -0.01654 -0.05639 0.000001000.00000 88 D42 0.16097 0.08455 0.000001000.00000 RFO step: Lambda0=1.031427956D-06 Lambda=-6.33568660D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00215430 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60965 0.00023 0.00000 0.00105 0.00105 2.61070 R2 4.04867 0.00010 0.00000 -0.00452 -0.00452 4.04414 R3 2.02931 0.00006 0.00000 0.00016 0.00016 2.02947 R4 2.02978 0.00005 0.00000 0.00019 0.00019 2.02997 R5 2.61013 0.00047 0.00000 0.00056 0.00056 2.61069 R6 2.03429 -0.00013 0.00000 -0.00014 -0.00014 2.03415 R7 4.04462 -0.00034 0.00000 -0.00252 -0.00252 4.04210 R8 2.03016 -0.00002 0.00000 -0.00002 -0.00002 2.03013 R9 2.02932 0.00005 0.00000 0.00013 0.00013 2.02945 R10 2.61050 0.00048 0.00000 0.00048 0.00048 2.61098 R11 2.03009 -0.00003 0.00000 -0.00002 -0.00002 2.03007 R12 2.02937 0.00006 0.00000 0.00012 0.00012 2.02949 R13 2.60927 0.00022 0.00000 0.00114 0.00114 2.61041 R14 2.03430 -0.00013 0.00000 -0.00014 -0.00014 2.03416 R15 2.02985 0.00006 0.00000 0.00019 0.00019 2.03003 R16 2.02927 0.00005 0.00000 0.00016 0.00016 2.02943 A1 1.80421 -0.00009 0.00000 0.00033 0.00033 1.80453 A2 2.08727 0.00004 0.00000 -0.00001 -0.00001 2.08726 A3 2.07569 0.00002 0.00000 -0.00022 -0.00022 2.07547 A4 1.76272 0.00012 0.00000 -0.00003 -0.00003 1.76269 A5 1.59443 -0.00008 0.00000 0.00104 0.00104 1.59548 A6 2.00239 -0.00003 0.00000 -0.00045 -0.00045 2.00193 A7 2.12283 0.00030 0.00000 0.00028 0.00027 2.12311 A8 2.05078 -0.00013 0.00000 -0.00062 -0.00062 2.05016 A9 2.05111 -0.00017 0.00000 -0.00075 -0.00075 2.05036 A10 1.80395 -0.00002 0.00000 0.00025 0.00025 1.80420 A11 2.07343 -0.00001 0.00000 0.00006 0.00006 2.07349 A12 2.08871 0.00004 0.00000 0.00010 0.00010 2.08881 A13 1.59639 -0.00001 0.00000 -0.00044 -0.00044 1.59595 A14 1.76414 -0.00003 0.00000 -0.00020 -0.00020 1.76395 A15 2.00154 -0.00001 0.00000 0.00002 0.00002 2.00156 A16 1.80488 -0.00002 0.00000 -0.00001 -0.00001 1.80488 A17 1.59468 -0.00002 0.00000 -0.00005 -0.00005 1.59463 A18 1.76581 -0.00001 0.00000 -0.00050 -0.00050 1.76531 A19 2.07479 0.00000 0.00000 -0.00026 -0.00026 2.07453 A20 2.08711 0.00003 0.00000 0.00046 0.00046 2.08757 A21 2.00135 -0.00001 0.00000 0.00006 0.00006 2.00141 A22 2.12300 0.00030 0.00000 0.00023 0.00022 2.12322 A23 2.05118 -0.00020 0.00000 -0.00085 -0.00086 2.05032 A24 2.05052 -0.00011 0.00000 -0.00046 -0.00046 2.05005 A25 1.80319 -0.00008 0.00000 0.00060 0.00060 1.80379 A26 1.59624 -0.00007 0.00000 0.00063 0.00063 1.59687 A27 1.76105 0.00009 0.00000 0.00028 0.00028 1.76133 A28 2.07457 0.00001 0.00000 0.00003 0.00003 2.07461 A29 2.08864 0.00005 0.00000 -0.00031 -0.00031 2.08833 A30 2.00258 -0.00003 0.00000 -0.00049 -0.00049 2.00209 D1 -1.12692 0.00006 0.00000 -0.00069 -0.00069 -1.12761 D2 1.64498 -0.00001 0.00000 -0.00418 -0.00418 1.64079 D3 -3.06651 -0.00004 0.00000 -0.00088 -0.00088 -3.06739 D4 -0.29461 -0.00011 0.00000 -0.00438 -0.00438 -0.29898 D5 0.60370 -0.00008 0.00000 0.00067 0.00067 0.60438 D6 -2.90758 -0.00015 0.00000 -0.00282 -0.00282 -2.91040 D7 -0.00902 0.00003 0.00000 0.00282 0.00282 -0.00620 D8 2.08798 0.00000 0.00000 0.00314 0.00314 2.09112 D9 -2.17856 -0.00003 0.00000 0.00281 0.00281 -2.17575 D10 2.16012 0.00009 0.00000 0.00292 0.00292 2.16305 D11 -2.02606 0.00006 0.00000 0.00324 0.00324 -2.02282 D12 -0.00942 0.00002 0.00000 0.00292 0.00292 -0.00651 D13 -2.10683 0.00005 0.00000 0.00269 0.00269 -2.10414 D14 -0.00983 0.00002 0.00000 0.00301 0.00301 -0.00681 D15 2.00681 -0.00001 0.00000 0.00269 0.00269 2.00950 D16 1.13590 -0.00005 0.00000 -0.00220 -0.00220 1.13370 D17 -0.59616 -0.00003 0.00000 -0.00184 -0.00184 -0.59800 D18 3.07776 -0.00008 0.00000 -0.00222 -0.00222 3.07554 D19 -1.63593 0.00001 0.00000 0.00127 0.00127 -1.63466 D20 2.91519 0.00003 0.00000 0.00163 0.00163 2.91682 D21 0.30593 -0.00002 0.00000 0.00125 0.00125 0.30718 D22 -0.00923 0.00003 0.00000 0.00289 0.00289 -0.00634 D23 -2.10628 0.00004 0.00000 0.00318 0.00318 -2.10310 D24 2.16131 0.00005 0.00000 0.00319 0.00319 2.16450 D25 2.08676 0.00002 0.00000 0.00287 0.00287 2.08963 D26 -0.01030 0.00003 0.00000 0.00315 0.00315 -0.00714 D27 -2.02589 0.00004 0.00000 0.00316 0.00316 -2.02273 D28 -2.18045 0.00001 0.00000 0.00277 0.00277 -2.17768 D29 2.00568 0.00001 0.00000 0.00305 0.00305 2.00874 D30 -0.00991 0.00003 0.00000 0.00306 0.00306 -0.00685 D31 -1.12716 0.00003 0.00000 -0.00057 -0.00057 -1.12773 D32 1.64452 -0.00003 0.00000 -0.00400 -0.00400 1.64052 D33 0.60387 -0.00001 0.00000 -0.00072 -0.00072 0.60315 D34 -2.90764 -0.00007 0.00000 -0.00415 -0.00415 -2.91179 D35 -3.07099 0.00004 0.00000 -0.00016 -0.00016 -3.07115 D36 -0.29932 -0.00002 0.00000 -0.00359 -0.00359 -0.30290 D37 1.13541 -0.00008 0.00000 -0.00197 -0.00197 1.13344 D38 -0.59639 0.00004 0.00000 -0.00309 -0.00309 -0.59948 D39 3.07286 0.00000 0.00000 -0.00135 -0.00136 3.07150 D40 -1.63640 -0.00001 0.00000 0.00154 0.00154 -1.63486 D41 2.91498 0.00011 0.00000 0.00042 0.00042 2.91540 D42 0.30105 0.00007 0.00000 0.00215 0.00215 0.30320 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.006428 0.001800 NO RMS Displacement 0.002154 0.001200 NO Predicted change in Energy=-2.652453D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.036718 -1.596166 -1.864463 2 6 0 0.005140 -0.969687 -2.520711 3 6 0 0.140249 0.405210 -2.519567 4 6 0 0.509159 0.864353 -0.463270 5 6 0 0.476064 -0.372249 0.152145 6 6 0 -0.677662 -1.130801 0.193306 7 1 0 -1.072329 -2.668926 -1.828662 8 1 0 0.884238 -1.554948 -2.728916 9 1 0 1.412678 -0.885637 0.285886 10 1 0 -1.624742 -0.630347 0.274514 11 1 0 -0.651548 -2.114762 0.622790 12 1 0 -1.996087 -1.113875 -1.833703 13 1 0 -0.746000 1.012384 -2.524253 14 1 0 0.995099 0.855920 -2.988002 15 1 0 -0.363815 1.488887 -0.419473 16 1 0 1.438782 1.397558 -0.533173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381523 0.000000 3 C 2.412451 1.381520 0.000000 4 C 3.226024 2.801929 2.138987 0.000000 5 C 2.802355 2.779004 2.802724 1.381671 0.000000 6 C 2.140069 2.803224 3.223040 2.412525 1.381369 7 H 1.073948 2.127742 3.376093 4.104810 3.405267 8 H 2.106906 1.076426 2.107027 3.335693 3.141002 9 H 3.335925 3.140894 3.340050 2.107142 1.076430 10 H 2.419462 3.253452 3.463302 2.707764 2.120135 11 H 2.569771 3.409404 4.105071 3.376669 2.128231 12 H 1.074215 2.120773 2.709605 3.473864 3.256552 13 H 2.706358 2.119630 1.074300 2.417642 3.251732 14 H 3.376884 2.128667 1.073936 2.571086 3.411499 15 H 3.472513 3.255137 2.416368 1.074265 2.120370 16 H 4.106435 3.407269 2.572295 1.073961 2.128075 6 7 8 9 10 6 C 0.000000 7 H 2.570981 0.000000 8 H 3.340481 2.424780 0.000000 9 H 2.106704 3.718426 3.133090 0.000000 10 H 1.074248 2.980656 4.021250 3.048151 0.000000 11 H 1.073926 2.548288 3.729070 2.425960 1.808837 12 H 2.418117 1.808739 3.048314 4.020501 2.194601 13 H 3.461653 3.760636 3.048074 4.019858 3.362120 14 H 4.106813 4.247690 2.427282 3.731721 4.440334 15 H 2.708646 4.446933 4.019464 3.048249 2.561778 16 H 3.376345 4.951793 3.721033 2.425803 3.761640 11 12 13 14 15 11 H 0.000000 12 H 2.973872 0.000000 13 H 4.437549 2.561358 0.000000 14 H 4.957239 3.762936 1.808582 0.000000 15 H 3.762365 3.382119 2.191625 2.973993 0.000000 16 H 4.247602 4.449381 2.980944 2.552726 1.808487 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073673 1.203908 -0.175735 2 6 0 -1.389499 -0.004721 0.414244 3 6 0 -1.065835 -1.208523 -0.181323 4 6 0 1.073139 -1.204084 -0.175454 5 6 0 1.389489 0.004739 0.414195 6 6 0 1.066384 1.208424 -0.181562 7 1 0 -1.279007 2.119097 0.347364 8 1 0 -1.566574 -0.007648 1.476001 9 1 0 1.566476 0.008132 1.475969 10 1 0 1.091327 1.279915 -1.253137 11 1 0 1.269233 2.128078 0.334584 12 1 0 -1.103263 1.282586 -1.246656 13 1 0 -1.089772 -1.278728 -1.253059 14 1 0 -1.271482 -2.128562 0.333047 15 1 0 1.101841 -1.281832 -1.246517 16 1 0 1.281194 -2.119491 0.346212 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351859 3.7598339 2.3810033 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8454066870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\new_boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 -0.000001 0.000665 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602800045 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238334 -0.000123609 -0.000094013 2 6 -0.000243505 -0.000038779 0.000002634 3 6 0.000031116 0.000045269 0.000015055 4 6 0.000040017 0.000019049 -0.000057817 5 6 -0.000198848 0.000018967 0.000075974 6 6 0.000252647 -0.000078862 0.000071852 7 1 -0.000116695 -0.000000579 -0.000109610 8 1 -0.000028565 0.000054450 0.000040672 9 1 -0.000047049 0.000031717 -0.000044848 10 1 -0.000007200 -0.000011821 -0.000060257 11 1 -0.000017779 0.000045394 0.000101028 12 1 0.000042736 0.000071420 0.000060629 13 1 0.000029042 0.000014658 -0.000056015 14 1 0.000034961 -0.000035570 0.000039457 15 1 0.000002590 -0.000025543 0.000031528 16 1 -0.000011801 0.000013839 -0.000016269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252647 RMS 0.000084774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141014 RMS 0.000046886 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15514 0.00278 0.01424 0.01592 0.01809 Eigenvalues --- 0.02062 0.04134 0.04461 0.05311 0.06286 Eigenvalues --- 0.06335 0.06465 0.06496 0.06651 0.07307 Eigenvalues --- 0.07876 0.07963 0.08134 0.08285 0.08700 Eigenvalues --- 0.09484 0.10071 0.13634 0.14975 0.14985 Eigenvalues --- 0.15915 0.19258 0.23425 0.36018 0.36030 Eigenvalues --- 0.36030 0.36056 0.36058 0.36058 0.36098 Eigenvalues --- 0.36250 0.36369 0.37110 0.39197 0.39340 Eigenvalues --- 0.41570 0.486961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.64175 -0.52168 -0.17991 -0.17990 0.17528 R1 D21 D36 D18 D35 1 0.17500 -0.12096 0.11935 -0.10402 0.10303 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06321 0.17500 -0.00017 -0.15514 2 R2 -0.58111 -0.52168 0.00006 0.00278 3 R3 0.00406 -0.00139 0.00000 0.01424 4 R4 0.00337 -0.00108 -0.00002 0.01592 5 R5 -0.06331 -0.17990 0.00002 0.01809 6 R6 0.00000 0.01908 0.00000 0.02062 7 R7 0.58524 0.64175 0.00000 0.04134 8 R8 -0.00342 -0.00534 -0.00008 0.04461 9 R9 -0.00411 -0.00446 -0.00001 0.05311 10 R10 -0.06348 -0.17991 0.00003 0.06286 11 R11 -0.00342 -0.00524 -0.00007 0.06335 12 R12 -0.00411 -0.00452 0.00000 0.06465 13 R13 0.06302 0.17528 -0.00006 0.06496 14 R14 0.00000 0.01918 0.00001 0.06651 15 R15 0.00337 -0.00119 -0.00002 0.07307 16 R16 0.00406 -0.00137 0.00000 0.07876 17 A1 0.11037 0.09772 0.00007 0.07963 18 A2 -0.04467 -0.04169 0.00001 0.08134 19 A3 -0.02046 -0.01734 0.00000 0.08285 20 A4 0.04224 -0.02193 0.00000 0.08700 21 A5 0.00802 0.05140 -0.00001 0.09484 22 A6 -0.01829 -0.00574 -0.00001 0.10071 23 A7 -0.00041 -0.02844 0.00019 0.13634 24 A8 -0.00961 0.01505 0.00000 0.14975 25 A9 0.00975 0.01781 0.00000 0.14985 26 A10 -0.10876 -0.09846 0.00000 0.15915 27 A11 0.02050 0.02904 -0.00001 0.19258 28 A12 0.04479 0.04215 0.00025 0.23425 29 A13 -0.00989 -0.04736 -0.00001 0.36018 30 A14 -0.04211 -0.01568 0.00000 0.36030 31 A15 0.01841 0.01181 0.00000 0.36030 32 A16 -0.10726 -0.09885 0.00000 0.36056 33 A17 -0.01039 -0.04533 0.00000 0.36058 34 A18 -0.04255 -0.01812 0.00000 0.36058 35 A19 0.02063 0.02809 0.00000 0.36098 36 A20 0.04455 0.04330 -0.00001 0.36250 37 A21 0.01830 0.01215 0.00000 0.36369 38 A22 0.00001 -0.02774 -0.00013 0.37110 39 A23 0.00953 0.01799 0.00009 0.39197 40 A24 -0.00984 0.01405 0.00001 0.39340 41 A25 0.10977 0.09833 0.00000 0.41570 42 A26 0.00768 0.04962 -0.00011 0.48696 43 A27 0.04315 -0.01940 0.000001000.00000 44 A28 -0.02018 -0.01548 0.000001000.00000 45 A29 -0.04490 -0.04392 0.000001000.00000 46 A30 -0.01819 -0.00590 0.000001000.00000 47 D1 -0.05344 -0.06792 0.000001000.00000 48 D2 -0.05229 -0.05043 0.000001000.00000 49 D3 -0.16215 -0.08934 0.000001000.00000 50 D4 -0.16099 -0.07185 0.000001000.00000 51 D5 0.01536 0.04594 0.000001000.00000 52 D6 0.01652 0.06344 0.000001000.00000 53 D7 -0.00045 0.00380 0.000001000.00000 54 D8 -0.00079 0.01858 0.000001000.00000 55 D9 -0.01248 0.02141 0.000001000.00000 56 D10 0.01196 -0.01252 0.000001000.00000 57 D11 0.01162 0.00226 0.000001000.00000 58 D12 -0.00008 0.00509 0.000001000.00000 59 D13 0.00009 -0.00937 0.000001000.00000 60 D14 -0.00025 0.00541 0.000001000.00000 61 D15 -0.01195 0.00824 0.000001000.00000 62 D16 -0.05701 -0.03527 0.000001000.00000 63 D17 0.01275 0.07004 0.000001000.00000 64 D18 -0.16468 -0.10402 0.000001000.00000 65 D19 -0.05422 -0.05221 0.000001000.00000 66 D20 0.01554 0.05311 0.000001000.00000 67 D21 -0.16190 -0.12096 0.000001000.00000 68 D22 0.00018 0.00421 0.000001000.00000 69 D23 -0.00049 0.00449 0.000001000.00000 70 D24 -0.01177 0.00461 0.000001000.00000 71 D25 0.00052 0.00432 0.000001000.00000 72 D26 -0.00015 0.00460 0.000001000.00000 73 D27 -0.01143 0.00472 0.000001000.00000 74 D28 0.01205 0.00372 0.000001000.00000 75 D29 0.01138 0.00400 0.000001000.00000 76 D30 0.00010 0.00412 0.000001000.00000 77 D31 0.05725 0.03163 0.000001000.00000 78 D32 0.05436 0.04795 0.000001000.00000 79 D33 -0.01229 -0.07197 0.000001000.00000 80 D34 -0.01518 -0.05564 0.000001000.00000 81 D35 0.16439 0.10303 0.000001000.00000 82 D36 0.16149 0.11935 0.000001000.00000 83 D37 0.05261 0.06385 0.000001000.00000 84 D38 -0.01543 -0.04876 0.000001000.00000 85 D39 0.16203 0.08788 0.000001000.00000 86 D40 0.05156 0.04673 0.000001000.00000 87 D41 -0.01648 -0.06589 0.000001000.00000 88 D42 0.16098 0.07076 0.000001000.00000 RFO step: Lambda0=1.880807820D-07 Lambda=-2.26103393D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00269132 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 -0.00013 0.00000 -0.00026 -0.00026 2.61044 R2 4.04414 0.00014 0.00000 -0.00135 -0.00135 4.04279 R3 2.02947 0.00000 0.00000 -0.00001 -0.00001 2.02946 R4 2.02997 0.00000 0.00000 0.00006 0.00006 2.03003 R5 2.61069 0.00002 0.00000 -0.00015 -0.00015 2.61054 R6 2.03415 -0.00006 0.00000 0.00000 0.00000 2.03415 R7 4.04210 -0.00004 0.00000 -0.00043 -0.00043 4.04167 R8 2.03013 -0.00002 0.00000 0.00001 0.00001 2.03014 R9 2.02945 0.00000 0.00000 -0.00003 -0.00003 2.02941 R10 2.61098 0.00002 0.00000 -0.00033 -0.00033 2.61065 R11 2.03007 -0.00002 0.00000 0.00004 0.00004 2.03010 R12 2.02949 0.00000 0.00000 -0.00004 -0.00004 2.02945 R13 2.61041 -0.00013 0.00000 -0.00009 -0.00009 2.61032 R14 2.03416 -0.00006 0.00000 -0.00001 -0.00001 2.03415 R15 2.03003 0.00000 0.00000 0.00004 0.00004 2.03007 R16 2.02943 0.00000 0.00000 0.00000 0.00000 2.02943 A1 1.80453 -0.00002 0.00000 -0.00006 -0.00007 1.80447 A2 2.08726 0.00001 0.00000 0.00021 0.00021 2.08747 A3 2.07547 -0.00002 0.00000 -0.00053 -0.00053 2.07494 A4 1.76269 0.00010 0.00000 0.00014 0.00014 1.76284 A5 1.59548 -0.00006 0.00000 0.00077 0.00078 1.59625 A6 2.00193 -0.00001 0.00000 -0.00012 -0.00012 2.00181 A7 2.12311 0.00011 0.00000 -0.00008 -0.00008 2.12303 A8 2.05016 -0.00006 0.00000 -0.00023 -0.00023 2.04993 A9 2.05036 -0.00006 0.00000 -0.00002 -0.00002 2.05034 A10 1.80420 0.00001 0.00000 0.00022 0.00022 1.80442 A11 2.07349 0.00000 0.00000 0.00022 0.00022 2.07372 A12 2.08881 -0.00001 0.00000 -0.00039 -0.00039 2.08842 A13 1.59595 0.00000 0.00000 -0.00013 -0.00013 1.59583 A14 1.76395 0.00000 0.00000 0.00025 0.00026 1.76420 A15 2.00156 0.00000 0.00000 0.00000 0.00000 2.00156 A16 1.80488 0.00000 0.00000 -0.00024 -0.00024 1.80464 A17 1.59463 0.00000 0.00000 0.00055 0.00055 1.59518 A18 1.76531 0.00001 0.00000 -0.00030 -0.00029 1.76502 A19 2.07453 0.00000 0.00000 -0.00036 -0.00036 2.07416 A20 2.08757 0.00000 0.00000 0.00028 0.00028 2.08785 A21 2.00141 0.00000 0.00000 0.00008 0.00008 2.00149 A22 2.12322 0.00011 0.00000 -0.00013 -0.00013 2.12309 A23 2.05032 -0.00006 0.00000 -0.00013 -0.00013 2.05019 A24 2.05005 -0.00005 0.00000 -0.00007 -0.00007 2.04998 A25 1.80379 -0.00001 0.00000 0.00040 0.00040 1.80419 A26 1.59687 -0.00006 0.00000 0.00007 0.00007 1.59695 A27 1.76133 0.00009 0.00000 0.00070 0.00070 1.76203 A28 2.07461 -0.00002 0.00000 -0.00001 -0.00001 2.07460 A29 2.08833 0.00001 0.00000 -0.00039 -0.00039 2.08794 A30 2.00209 -0.00001 0.00000 -0.00020 -0.00020 2.00189 D1 -1.12761 0.00004 0.00000 -0.00190 -0.00189 -1.12951 D2 1.64079 0.00002 0.00000 -0.00290 -0.00290 1.63789 D3 -3.06739 -0.00007 0.00000 -0.00213 -0.00213 -3.06952 D4 -0.29898 -0.00009 0.00000 -0.00313 -0.00313 -0.30212 D5 0.60438 -0.00004 0.00000 -0.00119 -0.00119 0.60319 D6 -2.91040 -0.00006 0.00000 -0.00219 -0.00219 -2.91260 D7 -0.00620 0.00002 0.00000 0.00414 0.00414 -0.00206 D8 2.09112 -0.00002 0.00000 0.00422 0.00422 2.09534 D9 -2.17575 -0.00003 0.00000 0.00412 0.00412 -2.17163 D10 2.16305 0.00006 0.00000 0.00441 0.00441 2.16745 D11 -2.02282 0.00003 0.00000 0.00449 0.00448 -2.01833 D12 -0.00651 0.00002 0.00000 0.00438 0.00438 -0.00212 D13 -2.10414 0.00006 0.00000 0.00447 0.00447 -2.09966 D14 -0.00681 0.00002 0.00000 0.00455 0.00455 -0.00226 D15 2.00950 0.00001 0.00000 0.00445 0.00445 2.01395 D16 1.13370 -0.00005 0.00000 -0.00214 -0.00214 1.13157 D17 -0.59800 -0.00005 0.00000 -0.00219 -0.00219 -0.60019 D18 3.07554 -0.00005 0.00000 -0.00185 -0.00185 3.07369 D19 -1.63466 -0.00003 0.00000 -0.00109 -0.00109 -1.63575 D20 2.91682 -0.00003 0.00000 -0.00115 -0.00114 2.91568 D21 0.30718 -0.00002 0.00000 -0.00080 -0.00080 0.30637 D22 -0.00634 0.00002 0.00000 0.00422 0.00422 -0.00212 D23 -2.10310 0.00002 0.00000 0.00448 0.00448 -2.09863 D24 2.16450 0.00002 0.00000 0.00431 0.00431 2.16880 D25 2.08963 0.00002 0.00000 0.00445 0.00445 2.09408 D26 -0.00714 0.00002 0.00000 0.00471 0.00471 -0.00243 D27 -2.02273 0.00002 0.00000 0.00454 0.00454 -2.01819 D28 -2.17768 0.00002 0.00000 0.00445 0.00445 -2.17323 D29 2.00874 0.00002 0.00000 0.00471 0.00471 2.01345 D30 -0.00685 0.00002 0.00000 0.00454 0.00454 -0.00231 D31 -1.12773 0.00003 0.00000 -0.00187 -0.00187 -1.12960 D32 1.64052 0.00001 0.00000 -0.00289 -0.00289 1.63763 D33 0.60315 0.00003 0.00000 -0.00148 -0.00148 0.60167 D34 -2.91179 0.00001 0.00000 -0.00250 -0.00250 -2.91429 D35 -3.07115 0.00003 0.00000 -0.00147 -0.00147 -3.07262 D36 -0.30290 0.00001 0.00000 -0.00249 -0.00248 -0.30539 D37 1.13344 -0.00006 0.00000 -0.00198 -0.00198 1.13146 D38 -0.59948 0.00002 0.00000 -0.00231 -0.00231 -0.60179 D39 3.07150 0.00005 0.00000 -0.00102 -0.00102 3.07048 D40 -1.63486 -0.00004 0.00000 -0.00096 -0.00096 -1.63582 D41 2.91540 0.00004 0.00000 -0.00128 -0.00128 2.91412 D42 0.30320 0.00007 0.00000 0.00001 0.00001 0.30321 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.007887 0.001800 NO RMS Displacement 0.002691 0.001200 NO Predicted change in Energy=-1.036517D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037943 -1.594569 -1.864010 2 6 0 0.004856 -0.970114 -2.520401 3 6 0 0.142048 0.404496 -2.519825 4 6 0 0.507101 0.864789 -0.463334 5 6 0 0.476334 -0.371805 0.151827 6 6 0 -0.676138 -1.132164 0.193200 7 1 0 -1.076502 -2.667260 -1.829280 8 1 0 0.883308 -1.556801 -2.727309 9 1 0 1.413821 -0.883942 0.284220 10 1 0 -1.623856 -0.633300 0.276959 11 1 0 -0.647716 -2.116482 0.621717 12 1 0 -1.996077 -1.109782 -1.832902 13 1 0 -0.743131 1.013217 -2.526905 14 1 0 0.998613 0.853232 -2.986982 15 1 0 -0.367585 1.486996 -0.420093 16 1 0 1.435375 1.400401 -0.532435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381384 0.000000 3 C 2.412205 1.381439 0.000000 4 C 3.224515 2.801900 2.138759 0.000000 5 C 2.802104 2.778681 2.802163 1.381497 0.000000 6 C 2.139354 2.802435 3.223547 2.412242 1.381322 7 H 1.073945 2.127742 3.376004 4.104750 3.406640 8 H 2.106636 1.076425 2.106941 3.336347 3.139947 9 H 3.336320 3.139826 3.337686 2.106903 1.076427 10 H 2.418901 3.254438 3.466618 2.708003 2.120103 11 H 2.569730 3.407773 4.104674 3.376228 2.127953 12 H 1.074247 2.120352 2.708594 3.469949 3.255238 13 H 2.706823 2.119700 1.074306 2.417320 3.252843 14 H 3.376441 2.128343 1.073919 2.571093 3.409635 15 H 3.468475 3.253828 2.416693 1.074284 2.120008 16 H 4.106122 3.408480 2.571817 1.073940 2.128071 6 7 8 9 10 6 C 0.000000 7 H 2.570454 0.000000 8 H 3.337897 2.424960 0.000000 9 H 2.106615 3.721400 3.131053 0.000000 10 H 1.074267 2.978730 4.020491 3.048008 0.000000 11 H 1.073926 2.548451 3.724682 2.425488 1.808739 12 H 2.418228 1.808693 3.048056 4.020027 2.194788 13 H 3.464985 3.760815 3.048025 4.019214 3.368731 14 H 4.106110 4.247380 2.426723 3.727054 4.443020 15 H 2.707643 4.443671 4.019039 3.048084 2.561202 16 H 3.376228 4.953503 3.723881 2.426028 3.761642 11 12 13 14 15 11 H 0.000000 12 H 2.976017 0.000000 13 H 4.440490 2.560984 0.000000 14 H 4.955029 3.762113 1.808574 0.000000 15 H 3.761502 3.375095 2.191839 2.976083 0.000000 16 H 4.247329 4.446020 2.978878 2.552441 1.808531 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070985 1.205188 -0.177660 2 6 0 -1.389348 -0.001690 0.414211 3 6 0 -1.068056 -1.207015 -0.179371 4 6 0 1.070701 -1.205346 -0.177409 5 6 0 1.389331 0.001720 0.414199 6 6 0 1.068367 1.206894 -0.179592 7 1 0 -1.276224 2.121845 0.342893 8 1 0 -1.565597 -0.002423 1.476108 9 1 0 1.565451 0.003002 1.476119 10 1 0 1.095432 1.280636 -1.250984 11 1 0 1.272221 2.125107 0.338718 12 1 0 -1.099355 1.281309 -1.248831 13 1 0 -1.093904 -1.279668 -1.250906 14 1 0 -1.274224 -2.125531 0.337470 15 1 0 1.097933 -1.280564 -1.248711 16 1 0 1.278211 -2.122216 0.341857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5360012 3.7609681 2.3816768 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8683939967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\new_boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000001 0.000890 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801259 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054327 -0.000190835 -0.000059482 2 6 -0.000079007 -0.000023602 -0.000000181 3 6 0.000025212 0.000100459 -0.000068039 4 6 0.000042331 0.000114495 0.000024826 5 6 -0.000056057 0.000006344 0.000023690 6 6 0.000078466 -0.000163920 0.000097763 7 1 -0.000085410 -0.000003656 -0.000059003 8 1 -0.000029671 0.000052856 -0.000010659 9 1 -0.000035478 0.000044073 0.000005192 10 1 -0.000001850 -0.000015587 -0.000082360 11 1 -0.000035119 0.000029523 0.000096610 12 1 0.000029207 0.000042276 0.000061417 13 1 0.000035444 0.000007938 -0.000025050 14 1 0.000032166 -0.000003265 0.000019812 15 1 0.000021163 -0.000002336 0.000026225 16 1 0.000004276 0.000005236 -0.000050760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190835 RMS 0.000060681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125390 RMS 0.000044851 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15072 0.00310 0.01423 0.01654 0.02062 Eigenvalues --- 0.02293 0.04055 0.04135 0.05315 0.05908 Eigenvalues --- 0.06296 0.06449 0.06467 0.06673 0.07339 Eigenvalues --- 0.07604 0.07875 0.08139 0.08286 0.08699 Eigenvalues --- 0.09432 0.10110 0.11488 0.14973 0.14986 Eigenvalues --- 0.15917 0.19258 0.22144 0.36017 0.36030 Eigenvalues --- 0.36030 0.36056 0.36058 0.36058 0.36100 Eigenvalues --- 0.36236 0.36369 0.36819 0.39154 0.39339 Eigenvalues --- 0.41569 0.489541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R5 1 0.59177 -0.57386 0.17963 0.17934 -0.17622 R10 D35 A25 A1 D42 1 -0.17619 0.10492 0.10154 0.10127 0.09569 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06319 0.17934 -0.00010 -0.15072 2 R2 -0.58102 -0.57386 0.00004 0.00310 3 R3 0.00406 -0.00068 -0.00001 0.01423 4 R4 0.00337 -0.00071 0.00002 0.01654 5 R5 -0.06333 -0.17622 0.00001 0.02062 6 R6 0.00000 0.01885 -0.00019 0.02293 7 R7 0.58531 0.59177 -0.00005 0.04055 8 R8 -0.00342 -0.00547 0.00000 0.04135 9 R9 -0.00411 -0.00387 0.00000 0.05315 10 R10 -0.06345 -0.17619 -0.00008 0.05908 11 R11 -0.00342 -0.00523 -0.00001 0.06296 12 R12 -0.00411 -0.00409 -0.00001 0.06449 13 R13 0.06305 0.17963 0.00000 0.06467 14 R14 0.00000 0.01896 0.00002 0.06673 15 R15 0.00337 -0.00096 0.00003 0.07339 16 R16 0.00406 -0.00049 -0.00010 0.07604 17 A1 0.11033 0.10127 0.00000 0.07875 18 A2 -0.04479 -0.04679 0.00003 0.08139 19 A3 -0.02046 -0.01619 0.00001 0.08286 20 A4 0.04226 -0.03558 0.00000 0.08699 21 A5 0.00808 0.07434 -0.00002 0.09432 22 A6 -0.01834 -0.00786 0.00001 0.10110 23 A7 -0.00015 -0.03488 0.00016 0.11488 24 A8 -0.00973 0.01198 0.00002 0.14973 25 A9 0.00962 0.01500 -0.00002 0.14986 26 A10 -0.10882 -0.09566 0.00000 0.15917 27 A11 0.02058 0.02216 0.00001 0.19258 28 A12 0.04476 0.04356 0.00017 0.22144 29 A13 -0.00985 -0.03939 -0.00001 0.36017 30 A14 -0.04209 -0.01005 0.00000 0.36030 31 A15 0.01842 0.00877 0.00001 0.36030 32 A16 -0.10732 -0.09566 -0.00001 0.36056 33 A17 -0.01034 -0.03592 -0.00001 0.36058 34 A18 -0.04254 -0.01571 0.00000 0.36058 35 A19 0.02058 0.02135 0.00001 0.36100 36 A20 0.04460 0.04498 -0.00002 0.36236 37 A21 0.01831 0.00939 0.00000 0.36369 38 A22 -0.00023 -0.03418 -0.00008 0.36819 39 A23 0.00965 0.01647 0.00001 0.39154 40 A24 -0.00970 0.00947 0.00000 0.39339 41 A25 0.10972 0.10154 0.00000 0.41569 42 A26 0.00777 0.07126 0.00021 0.48954 43 A27 0.04315 -0.03011 0.000001000.00000 44 A28 -0.02032 -0.01398 0.000001000.00000 45 A29 -0.04493 -0.04979 0.000001000.00000 46 A30 -0.01824 -0.00831 0.000001000.00000 47 D1 -0.05352 -0.06099 0.000001000.00000 48 D2 -0.05233 -0.08107 0.000001000.00000 49 D3 -0.16220 -0.06551 0.000001000.00000 50 D4 -0.16101 -0.08559 0.000001000.00000 51 D5 0.01528 0.08259 0.000001000.00000 52 D6 0.01647 0.06252 0.000001000.00000 53 D7 -0.00026 -0.00435 0.000001000.00000 54 D8 -0.00068 0.01887 0.000001000.00000 55 D9 -0.01239 0.02287 0.000001000.00000 56 D10 0.01204 -0.03061 0.000001000.00000 57 D11 0.01162 -0.00739 0.000001000.00000 58 D12 -0.00009 -0.00338 0.000001000.00000 59 D13 0.00018 -0.02606 0.000001000.00000 60 D14 -0.00024 -0.00284 0.000001000.00000 61 D15 -0.01195 0.00116 0.000001000.00000 62 D16 -0.05696 -0.03382 0.000001000.00000 63 D17 0.01280 0.06267 0.000001000.00000 64 D18 -0.16462 -0.09286 0.000001000.00000 65 D19 -0.05420 -0.01312 0.000001000.00000 66 D20 0.01556 0.08337 0.000001000.00000 67 D21 -0.16186 -0.07217 0.000001000.00000 68 D22 0.00002 -0.00505 0.000001000.00000 69 D23 -0.00055 -0.00097 0.000001000.00000 70 D24 -0.01184 -0.00046 0.000001000.00000 71 D25 0.00044 -0.00934 0.000001000.00000 72 D26 -0.00014 -0.00526 0.000001000.00000 73 D27 -0.01142 -0.00475 0.000001000.00000 74 D28 0.01199 -0.01057 0.000001000.00000 75 D29 0.01141 -0.00649 0.000001000.00000 76 D30 0.00013 -0.00598 0.000001000.00000 77 D31 0.05710 0.03955 0.000001000.00000 78 D32 0.05428 0.01729 0.000001000.00000 79 D33 -0.01240 -0.05315 0.000001000.00000 80 D34 -0.01521 -0.07540 0.000001000.00000 81 D35 0.16428 0.10492 0.000001000.00000 82 D36 0.16146 0.08267 0.000001000.00000 83 D37 0.05277 0.06473 0.000001000.00000 84 D38 -0.01530 -0.07604 0.000001000.00000 85 D39 0.16212 0.07487 0.000001000.00000 86 D40 0.05164 0.08555 0.000001000.00000 87 D41 -0.01643 -0.05523 0.000001000.00000 88 D42 0.16098 0.09569 0.000001000.00000 RFO step: Lambda0=7.208066592D-08 Lambda=-2.89709149D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00192014 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61044 0.00007 0.00000 0.00033 0.00033 2.61077 R2 4.04279 0.00012 0.00000 0.00126 0.00126 4.04406 R3 2.02946 0.00000 0.00000 0.00000 0.00000 2.02946 R4 2.03003 -0.00001 0.00000 0.00004 0.00004 2.03007 R5 2.61054 0.00012 0.00000 0.00015 0.00015 2.61069 R6 2.03415 -0.00005 0.00000 -0.00010 -0.00010 2.03404 R7 4.04167 0.00002 0.00000 0.00253 0.00253 4.04420 R8 2.03014 -0.00002 0.00000 -0.00012 -0.00012 2.03003 R9 2.02941 0.00002 0.00000 0.00004 0.00004 2.02945 R10 2.61065 0.00012 0.00000 0.00003 0.00003 2.61068 R11 2.03010 -0.00002 0.00000 -0.00007 -0.00007 2.03004 R12 2.02945 0.00001 0.00000 0.00001 0.00001 2.02946 R13 2.61032 0.00008 0.00000 0.00046 0.00046 2.61078 R14 2.03415 -0.00005 0.00000 -0.00011 -0.00011 2.03404 R15 2.03007 -0.00001 0.00000 -0.00001 -0.00001 2.03006 R16 2.02943 0.00001 0.00000 0.00002 0.00002 2.02945 A1 1.80447 -0.00002 0.00000 -0.00008 -0.00008 1.80438 A2 2.08747 0.00002 0.00000 0.00076 0.00076 2.08823 A3 2.07494 -0.00001 0.00000 -0.00063 -0.00063 2.07431 A4 1.76284 0.00007 0.00000 0.00147 0.00147 1.76431 A5 1.59625 -0.00006 0.00000 -0.00129 -0.00129 1.59496 A6 2.00181 -0.00001 0.00000 -0.00025 -0.00025 2.00156 A7 2.12303 0.00013 0.00000 0.00083 0.00083 2.12386 A8 2.04993 -0.00004 0.00000 -0.00002 -0.00002 2.04991 A9 2.05034 -0.00008 0.00000 -0.00046 -0.00046 2.04988 A10 1.80442 0.00000 0.00000 0.00005 0.00004 1.80446 A11 2.07372 0.00001 0.00000 0.00090 0.00090 2.07461 A12 2.08842 0.00000 0.00000 -0.00035 -0.00035 2.08807 A13 1.59583 -0.00002 0.00000 -0.00086 -0.00086 1.59497 A14 1.76420 0.00001 0.00000 -0.00049 -0.00049 1.76371 A15 2.00156 0.00000 0.00000 0.00014 0.00014 2.00169 A16 1.80464 0.00000 0.00000 -0.00028 -0.00029 1.80435 A17 1.59518 -0.00001 0.00000 -0.00026 -0.00026 1.59492 A18 1.76502 -0.00001 0.00000 -0.00111 -0.00111 1.76390 A19 2.07416 0.00000 0.00000 0.00033 0.00033 2.07450 A20 2.08785 0.00001 0.00000 0.00031 0.00031 2.08816 A21 2.00149 0.00000 0.00000 0.00020 0.00020 2.00169 A22 2.12309 0.00012 0.00000 0.00076 0.00076 2.12384 A23 2.05019 -0.00006 0.00000 -0.00034 -0.00034 2.04985 A24 2.04998 -0.00006 0.00000 -0.00003 -0.00003 2.04995 A25 1.80419 -0.00002 0.00000 0.00028 0.00028 1.80447 A26 1.59695 -0.00007 0.00000 -0.00192 -0.00192 1.59503 A27 1.76203 0.00009 0.00000 0.00209 0.00209 1.76412 A28 2.07460 0.00000 0.00000 -0.00022 -0.00022 2.07437 A29 2.08794 0.00001 0.00000 0.00024 0.00023 2.08817 A30 2.00189 -0.00001 0.00000 -0.00032 -0.00032 2.00157 D1 -1.12951 0.00005 0.00000 -0.00078 -0.00078 -1.13028 D2 1.63789 0.00004 0.00000 0.00017 0.00017 1.63806 D3 -3.06952 -0.00004 0.00000 -0.00291 -0.00291 -3.07243 D4 -0.30212 -0.00005 0.00000 -0.00196 -0.00196 -0.30408 D5 0.60319 -0.00004 0.00000 -0.00257 -0.00257 0.60062 D6 -2.91260 -0.00005 0.00000 -0.00163 -0.00163 -2.91422 D7 -0.00206 0.00000 0.00000 0.00246 0.00246 0.00040 D8 2.09534 -0.00002 0.00000 0.00172 0.00172 2.09706 D9 -2.17163 -0.00004 0.00000 0.00121 0.00121 -2.17043 D10 2.16745 0.00005 0.00000 0.00388 0.00388 2.17133 D11 -2.01833 0.00002 0.00000 0.00314 0.00314 -2.01520 D12 -0.00212 0.00001 0.00000 0.00263 0.00263 0.00051 D13 -2.09966 0.00004 0.00000 0.00351 0.00351 -2.09615 D14 -0.00226 0.00001 0.00000 0.00277 0.00277 0.00050 D15 2.01395 -0.00001 0.00000 0.00226 0.00226 2.01621 D16 1.13157 -0.00004 0.00000 -0.00167 -0.00167 1.12990 D17 -0.60019 -0.00003 0.00000 -0.00097 -0.00097 -0.60116 D18 3.07369 -0.00003 0.00000 -0.00241 -0.00241 3.07128 D19 -1.63575 -0.00004 0.00000 -0.00271 -0.00270 -1.63845 D20 2.91568 -0.00002 0.00000 -0.00201 -0.00200 2.91367 D21 0.30637 -0.00003 0.00000 -0.00345 -0.00345 0.30292 D22 -0.00212 0.00000 0.00000 0.00255 0.00255 0.00043 D23 -2.09863 0.00001 0.00000 0.00233 0.00233 -2.09630 D24 2.16880 0.00001 0.00000 0.00231 0.00231 2.17111 D25 2.09408 0.00001 0.00000 0.00325 0.00324 2.09732 D26 -0.00243 0.00001 0.00000 0.00302 0.00302 0.00059 D27 -2.01819 0.00002 0.00000 0.00300 0.00300 -2.01518 D28 -2.17323 0.00000 0.00000 0.00313 0.00313 -2.17010 D29 2.01345 0.00000 0.00000 0.00290 0.00290 2.01635 D30 -0.00231 0.00001 0.00000 0.00289 0.00289 0.00058 D31 -1.12960 0.00004 0.00000 -0.00072 -0.00072 -1.13032 D32 1.63763 0.00004 0.00000 0.00043 0.00043 1.63806 D33 0.60167 0.00003 0.00000 -0.00109 -0.00109 0.60058 D34 -2.91429 0.00003 0.00000 0.00007 0.00006 -2.91422 D35 -3.07262 0.00004 0.00000 0.00071 0.00071 -3.07191 D36 -0.30539 0.00004 0.00000 0.00187 0.00187 -0.30352 D37 1.13146 -0.00005 0.00000 -0.00150 -0.00150 1.12996 D38 -0.60179 0.00004 0.00000 0.00069 0.00069 -0.60110 D39 3.07048 0.00005 0.00000 0.00142 0.00141 3.07190 D40 -1.63582 -0.00005 0.00000 -0.00259 -0.00259 -1.63841 D41 2.91412 0.00005 0.00000 -0.00040 -0.00040 2.91372 D42 0.30321 0.00005 0.00000 0.00032 0.00032 0.30353 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.006330 0.001800 NO RMS Displacement 0.001920 0.001200 NO Predicted change in Energy=-1.412693D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038730 -1.594521 -1.864142 2 6 0 0.004293 -0.970333 -2.520801 3 6 0 0.143012 0.404202 -2.520724 4 6 0 0.506018 0.865497 -0.462704 5 6 0 0.476364 -0.371257 0.152223 6 6 0 -0.675055 -1.133643 0.193777 7 1 0 -1.079852 -2.667177 -1.831415 8 1 0 0.882040 -1.557592 -2.728788 9 1 0 1.414583 -0.881701 0.285506 10 1 0 -1.623504 -0.636099 0.277030 11 1 0 -0.645492 -2.117444 0.623434 12 1 0 -1.995787 -1.107702 -1.831023 13 1 0 -0.740890 1.014656 -2.528643 14 1 0 1.001194 0.851390 -2.986440 15 1 0 -0.369435 1.486638 -0.420565 16 1 0 1.433747 1.401998 -0.532277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381560 0.000000 3 C 2.412987 1.381518 0.000000 4 C 3.225207 2.803171 2.140096 0.000000 5 C 2.803143 2.779713 2.803053 1.381512 0.000000 6 C 2.140023 2.803055 3.225324 2.412978 1.381566 7 H 1.073943 2.128356 3.376968 4.107084 3.409967 8 H 2.106736 1.076370 2.106678 3.338846 3.142004 9 H 3.338838 3.141995 3.338467 2.106659 1.076370 10 H 2.417674 3.254120 3.468462 2.708665 2.120180 11 H 2.572182 3.409443 4.106844 3.376923 2.128326 12 H 1.074266 2.120137 2.708505 3.467685 3.253790 13 H 2.708888 2.120269 1.074244 2.417671 3.254152 14 H 3.376881 2.128217 1.073939 2.571894 3.409034 15 H 3.467767 3.253824 2.417630 1.074249 2.120197 16 H 4.106839 3.409622 2.572064 1.073943 2.128275 6 7 8 9 10 6 C 0.000000 7 H 2.572351 0.000000 8 H 3.338512 2.426000 0.000000 9 H 2.106769 3.727128 3.134708 0.000000 10 H 1.074261 2.977646 4.020179 3.048010 0.000000 11 H 1.073939 2.552873 3.726148 2.425935 1.808560 12 H 2.417606 1.808562 3.047995 4.020123 2.192006 13 H 3.468586 3.762568 3.048019 4.020158 3.372803 14 H 4.106573 4.247958 2.425650 3.725604 4.444311 15 H 2.708632 4.444026 4.020127 3.047997 2.562292 16 H 3.376933 4.956221 3.726689 2.425782 3.762393 11 12 13 14 15 11 H 0.000000 12 H 2.977790 0.000000 13 H 4.444631 2.562390 0.000000 14 H 4.955476 3.762303 1.808616 0.000000 15 H 3.762386 3.371203 2.191972 2.977562 0.000000 16 H 4.247985 4.443764 2.977341 2.552094 1.808621 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070101 1.206391 -0.178517 2 6 0 -1.389866 -0.000063 0.413875 3 6 0 -1.069951 -1.206596 -0.178175 4 6 0 1.070145 -1.206348 -0.178569 5 6 0 1.389847 0.000029 0.413900 6 6 0 1.069922 1.206629 -0.178121 7 1 0 -1.276825 2.123997 0.339766 8 1 0 -1.567378 0.000050 1.475506 9 1 0 1.567331 -0.000217 1.475536 10 1 0 1.096143 1.281503 -1.249448 11 1 0 1.276048 2.124050 0.340721 12 1 0 -1.095863 1.280719 -1.249898 13 1 0 -1.096102 -1.281671 -1.249473 14 1 0 -1.275647 -2.123961 0.340937 15 1 0 1.095869 -1.280788 -1.249927 16 1 0 1.276447 -2.123935 0.339918 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343083 3.7585067 2.3799059 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8209532922 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\new_boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 -0.000003 0.000474 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802402 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044324 0.000082326 -0.000014826 2 6 -0.000064421 0.000046670 0.000013633 3 6 0.000014916 -0.000093185 0.000016674 4 6 -0.000012804 -0.000095539 0.000034960 5 6 -0.000065974 0.000045438 -0.000007837 6 6 0.000051426 0.000050547 -0.000043727 7 1 0.000022864 0.000007546 0.000008033 8 1 -0.000000259 0.000000230 0.000011839 9 1 -0.000005988 -0.000007211 -0.000008838 10 1 0.000013627 0.000001922 0.000001481 11 1 0.000015376 0.000006756 0.000003502 12 1 0.000009236 -0.000007395 -0.000017116 13 1 -0.000004185 -0.000017112 -0.000001419 14 1 -0.000016844 -0.000007206 -0.000025895 15 1 0.000004572 -0.000006013 0.000018789 16 1 -0.000005867 -0.000007775 0.000010747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095539 RMS 0.000033095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115987 RMS 0.000025612 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15115 0.00293 0.01422 0.01573 0.02061 Eigenvalues --- 0.02101 0.03256 0.04130 0.05316 0.05979 Eigenvalues --- 0.06299 0.06420 0.06466 0.06664 0.07357 Eigenvalues --- 0.07740 0.07873 0.08147 0.08288 0.08704 Eigenvalues --- 0.09459 0.10142 0.11866 0.14980 0.14994 Eigenvalues --- 0.15916 0.19263 0.22334 0.36017 0.36030 Eigenvalues --- 0.36030 0.36056 0.36058 0.36058 0.36101 Eigenvalues --- 0.36238 0.36369 0.36838 0.39135 0.39341 Eigenvalues --- 0.41573 0.495051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R5 1 0.61763 -0.54755 0.17893 0.17869 -0.17809 R10 A25 A1 A16 A10 1 -0.17808 0.09924 0.09907 -0.09774 -0.09765 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06321 0.17869 0.00003 -0.15115 2 R2 -0.58081 -0.54755 0.00000 0.00293 3 R3 0.00407 -0.00070 0.00000 0.01422 4 R4 0.00338 -0.00066 0.00000 0.01573 5 R5 -0.06332 -0.17809 0.00000 0.02061 6 R6 0.00000 0.01882 0.00001 0.02101 7 R7 0.58559 0.61763 0.00003 0.03256 8 R8 -0.00341 -0.00590 0.00000 0.04130 9 R9 -0.00410 -0.00393 0.00001 0.05316 10 R10 -0.06340 -0.17808 0.00002 0.05979 11 R11 -0.00341 -0.00567 0.00000 0.06299 12 R12 -0.00410 -0.00419 -0.00003 0.06420 13 R13 0.06309 0.17893 0.00000 0.06466 14 R14 0.00000 0.01893 0.00002 0.06664 15 R15 0.00338 -0.00089 -0.00001 0.07357 16 R16 0.00407 -0.00048 -0.00003 0.07740 17 A1 0.11017 0.09907 0.00000 0.07873 18 A2 -0.04496 -0.04799 -0.00001 0.08147 19 A3 -0.02034 -0.01233 0.00001 0.08288 20 A4 0.04225 -0.03899 0.00000 0.08704 21 A5 0.00824 0.07221 -0.00001 0.09459 22 A6 -0.01833 -0.00639 0.00001 0.10142 23 A7 0.00004 -0.02823 0.00001 0.11866 24 A8 -0.00978 0.01068 0.00001 0.14980 25 A9 0.00955 0.01481 0.00000 0.14994 26 A10 -0.10898 -0.09765 0.00000 0.15916 27 A11 0.02053 0.02414 0.00002 0.19263 28 A12 0.04464 0.04468 0.00000 0.22334 29 A13 -0.00961 -0.05223 0.00000 0.36017 30 A14 -0.04212 -0.00438 0.00000 0.36030 31 A15 0.01835 0.00994 0.00000 0.36030 32 A16 -0.10749 -0.09774 0.00000 0.36056 33 A17 -0.01010 -0.04858 0.00000 0.36058 34 A18 -0.04255 -0.01022 0.00000 0.36058 35 A19 0.02045 0.02319 -0.00001 0.36101 36 A20 0.04451 0.04623 -0.00003 0.36238 37 A21 0.01823 0.01054 0.00000 0.36369 38 A22 -0.00032 -0.02775 -0.00001 0.36838 39 A23 0.00972 0.01634 -0.00001 0.39135 40 A24 -0.00963 0.00830 0.00000 0.39341 41 A25 0.10954 0.09924 0.00000 0.41573 42 A26 0.00795 0.06905 -0.00023 0.49505 43 A27 0.04314 -0.03337 0.000001000.00000 44 A28 -0.02027 -0.01006 0.000001000.00000 45 A29 -0.04509 -0.05109 0.000001000.00000 46 A30 -0.01824 -0.00684 0.000001000.00000 47 D1 -0.05374 -0.06244 0.000001000.00000 48 D2 -0.05240 -0.06718 0.000001000.00000 49 D3 -0.16243 -0.06068 0.000001000.00000 50 D4 -0.16109 -0.06542 0.000001000.00000 51 D5 0.01505 0.07840 0.000001000.00000 52 D6 0.01639 0.07366 0.000001000.00000 53 D7 -0.00014 -0.00279 0.000001000.00000 54 D8 -0.00074 0.02320 0.000001000.00000 55 D9 -0.01245 0.02794 0.000001000.00000 56 D10 0.01221 -0.03254 0.000001000.00000 57 D11 0.01161 -0.00655 0.000001000.00000 58 D12 -0.00010 -0.00180 0.000001000.00000 59 D13 0.00036 -0.02727 0.000001000.00000 60 D14 -0.00024 -0.00128 0.000001000.00000 61 D15 -0.01195 0.00346 0.000001000.00000 62 D16 -0.05660 -0.03358 0.000001000.00000 63 D17 0.01310 0.07882 0.000001000.00000 64 D18 -0.16438 -0.08638 0.000001000.00000 65 D19 -0.05401 -0.02800 0.000001000.00000 66 D20 0.01569 0.08440 0.000001000.00000 67 D21 -0.16179 -0.08080 0.000001000.00000 68 D22 -0.00008 -0.00370 0.000001000.00000 69 D23 -0.00061 0.00242 0.000001000.00000 70 D24 -0.01191 0.00391 0.000001000.00000 71 D25 0.00041 -0.00989 0.000001000.00000 72 D26 -0.00012 -0.00378 0.000001000.00000 73 D27 -0.01142 -0.00229 0.000001000.00000 74 D28 0.01199 -0.01213 0.000001000.00000 75 D29 0.01146 -0.00601 0.000001000.00000 76 D30 0.00016 -0.00452 0.000001000.00000 77 D31 0.05667 0.03778 0.000001000.00000 78 D32 0.05405 0.03057 0.000001000.00000 79 D33 -0.01272 -0.07062 0.000001000.00000 80 D34 -0.01534 -0.07783 0.000001000.00000 81 D35 0.16404 0.09720 0.000001000.00000 82 D36 0.16141 0.08999 0.000001000.00000 83 D37 0.05307 0.06486 0.000001000.00000 84 D38 -0.01504 -0.07309 0.000001000.00000 85 D39 0.16235 0.06874 0.000001000.00000 86 D40 0.05176 0.07044 0.000001000.00000 87 D41 -0.01635 -0.06751 0.000001000.00000 88 D42 0.16104 0.07432 0.000001000.00000 RFO step: Lambda0=7.554413581D-09 Lambda=-1.89393453D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020386 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61077 -0.00011 0.00000 -0.00027 -0.00027 2.61050 R2 4.04406 -0.00002 0.00000 -0.00004 -0.00004 4.04402 R3 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R4 2.03007 -0.00001 0.00000 -0.00004 -0.00004 2.03003 R5 2.61069 -0.00012 0.00000 -0.00019 -0.00019 2.61050 R6 2.03404 0.00000 0.00000 -0.00001 -0.00001 2.03403 R7 4.04420 0.00003 0.00000 -0.00013 -0.00013 4.04406 R8 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R9 2.02945 -0.00001 0.00000 -0.00001 -0.00001 2.02944 R10 2.61068 -0.00012 0.00000 -0.00019 -0.00019 2.61049 R11 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R12 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R13 2.61078 -0.00011 0.00000 -0.00028 -0.00028 2.61050 R14 2.03404 0.00000 0.00000 -0.00001 -0.00001 2.03403 R15 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R16 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 A1 1.80438 0.00001 0.00000 -0.00001 -0.00001 1.80437 A2 2.08823 -0.00001 0.00000 -0.00010 -0.00010 2.08813 A3 2.07431 0.00000 0.00000 0.00006 0.00006 2.07437 A4 1.76431 -0.00002 0.00000 -0.00028 -0.00028 1.76402 A5 1.59496 0.00001 0.00000 0.00018 0.00018 1.59514 A6 2.00156 0.00001 0.00000 0.00011 0.00011 2.00168 A7 2.12386 -0.00002 0.00000 -0.00005 -0.00005 2.12381 A8 2.04991 0.00001 0.00000 0.00000 0.00000 2.04991 A9 2.04988 0.00001 0.00000 0.00004 0.00004 2.04991 A10 1.80446 -0.00001 0.00000 -0.00005 -0.00005 1.80442 A11 2.07461 -0.00001 0.00000 -0.00022 -0.00022 2.07440 A12 2.08807 0.00000 0.00000 0.00002 0.00002 2.08809 A13 1.59497 0.00001 0.00000 0.00013 0.00013 1.59509 A14 1.76371 0.00002 0.00000 0.00035 0.00035 1.76406 A15 2.00169 0.00000 0.00000 -0.00003 -0.00003 2.00167 A16 1.80435 0.00001 0.00000 0.00001 0.00001 1.80436 A17 1.59492 0.00001 0.00000 0.00020 0.00020 1.59513 A18 1.76390 0.00000 0.00000 0.00018 0.00018 1.76408 A19 2.07450 -0.00001 0.00000 -0.00016 -0.00016 2.07434 A20 2.08816 0.00000 0.00000 -0.00002 -0.00002 2.08815 A21 2.00169 0.00000 0.00000 -0.00002 -0.00002 2.00167 A22 2.12384 -0.00002 0.00000 -0.00004 -0.00004 2.12380 A23 2.04985 0.00002 0.00000 0.00006 0.00006 2.04991 A24 2.04995 0.00000 0.00000 -0.00004 -0.00004 2.04991 A25 1.80447 0.00000 0.00000 -0.00005 -0.00005 1.80442 A26 1.59503 0.00000 0.00000 0.00010 0.00010 1.59513 A27 1.76412 0.00000 0.00000 -0.00013 -0.00013 1.76399 A28 2.07437 0.00000 0.00000 0.00004 0.00004 2.07442 A29 2.08817 -0.00001 0.00000 -0.00009 -0.00009 2.08808 A30 2.00157 0.00001 0.00000 0.00010 0.00010 2.00168 D1 -1.13028 -0.00001 0.00000 -0.00005 -0.00005 -1.13034 D2 1.63806 -0.00001 0.00000 -0.00009 -0.00009 1.63798 D3 -3.07243 0.00001 0.00000 0.00036 0.00036 -3.07207 D4 -0.30408 0.00000 0.00000 0.00032 0.00032 -0.30376 D5 0.60062 0.00001 0.00000 0.00017 0.00017 0.60079 D6 -2.91422 0.00001 0.00000 0.00014 0.00014 -2.91409 D7 0.00040 0.00000 0.00000 -0.00009 -0.00009 0.00031 D8 2.09706 0.00000 0.00000 -0.00002 -0.00002 2.09704 D9 -2.17043 0.00001 0.00000 0.00009 0.00009 -2.17034 D10 2.17133 -0.00001 0.00000 -0.00032 -0.00032 2.17101 D11 -2.01520 -0.00001 0.00000 -0.00025 -0.00025 -2.01545 D12 0.00051 0.00000 0.00000 -0.00014 -0.00014 0.00036 D13 -2.09615 0.00000 0.00000 -0.00020 -0.00020 -2.09635 D14 0.00050 0.00000 0.00000 -0.00013 -0.00013 0.00037 D15 2.01621 0.00001 0.00000 -0.00002 -0.00002 2.01619 D16 1.12990 0.00000 0.00000 0.00014 0.00014 1.13004 D17 -0.60116 0.00000 0.00000 0.00008 0.00008 -0.60107 D18 3.07128 0.00002 0.00000 0.00055 0.00055 3.07183 D19 -1.63845 0.00000 0.00000 0.00018 0.00018 -1.63827 D20 2.91367 0.00000 0.00000 0.00013 0.00013 2.91380 D21 0.30292 0.00002 0.00000 0.00060 0.00060 0.30352 D22 0.00043 0.00000 0.00000 -0.00011 -0.00011 0.00033 D23 -2.09630 0.00001 0.00000 0.00000 0.00000 -2.09630 D24 2.17111 0.00000 0.00000 -0.00005 -0.00005 2.17106 D25 2.09732 -0.00001 0.00000 -0.00030 -0.00030 2.09702 D26 0.00059 0.00000 0.00000 -0.00020 -0.00020 0.00039 D27 -2.01518 -0.00001 0.00000 -0.00025 -0.00025 -2.01543 D28 -2.17010 0.00000 0.00000 -0.00026 -0.00026 -2.17036 D29 2.01635 0.00000 0.00000 -0.00016 -0.00016 2.01619 D30 0.00058 0.00000 0.00000 -0.00021 -0.00021 0.00037 D31 -1.13032 0.00000 0.00000 -0.00003 -0.00003 -1.13035 D32 1.63806 -0.00001 0.00000 -0.00011 -0.00011 1.63796 D33 0.60058 0.00001 0.00000 0.00017 0.00017 0.60074 D34 -2.91422 0.00001 0.00000 0.00009 0.00009 -2.91414 D35 -3.07191 -0.00001 0.00000 -0.00025 -0.00025 -3.07216 D36 -0.30352 -0.00001 0.00000 -0.00033 -0.00033 -0.30385 D37 1.12996 0.00000 0.00000 0.00010 0.00010 1.13006 D38 -0.60110 -0.00001 0.00000 0.00000 0.00000 -0.60110 D39 3.07190 0.00000 0.00000 -0.00013 -0.00013 3.07176 D40 -1.63841 0.00001 0.00000 0.00016 0.00016 -1.63825 D41 2.91372 0.00000 0.00000 0.00006 0.00006 2.91378 D42 0.30353 0.00001 0.00000 -0.00008 -0.00008 0.30345 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000625 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-9.091897D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 1.3161 1.5089 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.14 3.2631 1.5528 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0746 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5089 1.3161 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1401 1.5528 3.2829 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5089 1.3161 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3816 1.3161 1.5089 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3836 63.7662 100.76 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6467 121.8675 112.5577 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.849 121.8227 112.6541 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0874 98.699 111.0129 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3843 108.536 112.1327 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6812 116.3095 107.715 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6881 124.8058 124.8058 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4512 119.6797 115.5065 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4493 115.5065 119.6797 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3881 100.76 63.6892 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.8666 112.6541 121.8227 -DE/DX = 0.0 ! ! A12 A(2,3,14) 119.6373 112.5577 121.8675 -DE/DX = 0.0 ! ! A13 A(4,3,13) 91.3849 112.1327 108.4681 -DE/DX = 0.0 ! ! A14 A(4,3,14) 101.0533 111.0129 98.8378 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6886 107.715 116.3095 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3817 100.23 63.6892 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3822 112.2651 108.4681 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0643 111.1429 98.8378 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8599 112.785 121.8227 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.643 112.6832 121.8675 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6884 107.715 116.3095 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6873 124.8058 124.8058 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.448 115.5065 119.6797 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4537 119.6797 115.5065 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3883 63.9064 100.76 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3885 108.659 112.1327 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0765 98.4471 111.0129 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8529 121.8227 112.6541 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6435 121.8675 112.5577 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6817 116.3095 107.715 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.7605 -95.2973 -114.6688 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 93.8542 83.6209 64.2899 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -176.0371 -179.1081 127.0256 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -17.4224 -0.1899 -54.0157 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 34.4127 1.0921 4.9925 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -166.9726 -179.9897 -176.0488 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0228 0.103 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 120.1525 117.1245 120.0357 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -124.3563 -121.3359 -119.4256 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 124.4081 121.4373 119.4256 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -115.4622 -121.5411 -120.5387 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.029 -0.0016 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -120.1008 -116.9474 -120.0357 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0289 0.0741 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 115.5201 121.6136 120.5387 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.7385 114.6688 95.1684 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -34.4439 -4.9925 -1.0921 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 175.9713 -127.0256 179.1081 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -93.8765 -64.2899 -83.7498 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) 166.9411 176.0488 179.9897 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 17.3562 54.0157 0.1899 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0249 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -120.1092 -119.942 -117.0669 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 124.3956 119.3366 121.2764 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 120.1677 120.0357 117.0669 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 0.0336 0.0937 0.0 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -115.4616 -120.6277 -121.6567 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -124.3375 -119.4256 -121.2764 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 115.5284 120.6323 121.6567 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 0.0332 -0.089 0.0 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.7628 -114.6688 -95.1684 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) 93.8541 64.2899 83.7498 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 34.4104 4.896 1.0921 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) -166.9727 -176.1453 -179.9897 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -176.0074 127.1229 -179.1081 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) -17.3905 -53.9184 -0.1899 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.7419 95.5309 114.6688 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) -34.4404 -1.0921 -4.9925 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 176.0067 179.1081 -127.0256 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -93.8738 -83.3873 -64.2899 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 166.9438 179.9897 176.0488 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) 17.3909 0.1899 54.0157 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038730 -1.594521 -1.864142 2 6 0 0.004293 -0.970333 -2.520801 3 6 0 0.143012 0.404202 -2.520724 4 6 0 0.506018 0.865497 -0.462704 5 6 0 0.476364 -0.371257 0.152223 6 6 0 -0.675055 -1.133643 0.193777 7 1 0 -1.079852 -2.667177 -1.831415 8 1 0 0.882040 -1.557592 -2.728788 9 1 0 1.414583 -0.881701 0.285506 10 1 0 -1.623504 -0.636099 0.277030 11 1 0 -0.645492 -2.117444 0.623434 12 1 0 -1.995787 -1.107702 -1.831023 13 1 0 -0.740890 1.014656 -2.528643 14 1 0 1.001194 0.851390 -2.986440 15 1 0 -0.369435 1.486638 -0.420565 16 1 0 1.433747 1.401998 -0.532277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381560 0.000000 3 C 2.412987 1.381518 0.000000 4 C 3.225207 2.803171 2.140096 0.000000 5 C 2.803143 2.779713 2.803053 1.381512 0.000000 6 C 2.140023 2.803055 3.225324 2.412978 1.381566 7 H 1.073943 2.128356 3.376968 4.107084 3.409967 8 H 2.106736 1.076370 2.106678 3.338846 3.142004 9 H 3.338838 3.141995 3.338467 2.106659 1.076370 10 H 2.417674 3.254120 3.468462 2.708665 2.120180 11 H 2.572182 3.409443 4.106844 3.376923 2.128326 12 H 1.074266 2.120137 2.708505 3.467685 3.253790 13 H 2.708888 2.120269 1.074244 2.417671 3.254152 14 H 3.376881 2.128217 1.073939 2.571894 3.409034 15 H 3.467767 3.253824 2.417630 1.074249 2.120197 16 H 4.106839 3.409622 2.572064 1.073943 2.128275 6 7 8 9 10 6 C 0.000000 7 H 2.572351 0.000000 8 H 3.338512 2.426000 0.000000 9 H 2.106769 3.727128 3.134708 0.000000 10 H 1.074261 2.977646 4.020179 3.048010 0.000000 11 H 1.073939 2.552873 3.726148 2.425935 1.808560 12 H 2.417606 1.808562 3.047995 4.020123 2.192006 13 H 3.468586 3.762568 3.048019 4.020158 3.372803 14 H 4.106573 4.247958 2.425650 3.725604 4.444311 15 H 2.708632 4.444026 4.020127 3.047997 2.562292 16 H 3.376933 4.956221 3.726689 2.425782 3.762393 11 12 13 14 15 11 H 0.000000 12 H 2.977790 0.000000 13 H 4.444631 2.562390 0.000000 14 H 4.955476 3.762303 1.808616 0.000000 15 H 3.762386 3.371203 2.191972 2.977562 0.000000 16 H 4.247985 4.443764 2.977341 2.552094 1.808621 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070101 1.206391 -0.178517 2 6 0 -1.389866 -0.000063 0.413875 3 6 0 -1.069951 -1.206596 -0.178175 4 6 0 1.070145 -1.206348 -0.178569 5 6 0 1.389847 0.000029 0.413900 6 6 0 1.069922 1.206629 -0.178121 7 1 0 -1.276825 2.123997 0.339766 8 1 0 -1.567378 0.000050 1.475506 9 1 0 1.567331 -0.000217 1.475536 10 1 0 1.096143 1.281503 -1.249448 11 1 0 1.276048 2.124050 0.340721 12 1 0 -1.095863 1.280719 -1.249898 13 1 0 -1.096102 -1.281671 -1.249473 14 1 0 -1.275647 -2.123961 0.340937 15 1 0 1.095869 -1.280788 -1.249927 16 1 0 1.276447 -2.123935 0.339918 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343083 3.7585067 2.3799059 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16955 -11.16899 -11.16865 -11.16837 -11.15182 Alpha occ. eigenvalues -- -11.15091 -1.09233 -1.03905 -0.94467 -0.87852 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66470 -0.62738 -0.61203 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52287 -0.50445 -0.48517 Alpha occ. eigenvalues -- -0.47662 -0.31346 -0.29212 Alpha virt. eigenvalues -- 0.14563 0.17064 0.26438 0.28742 0.30574 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35698 0.37639 0.38687 Alpha virt. eigenvalues -- 0.38923 0.42534 0.43027 0.48105 0.53550 Alpha virt. eigenvalues -- 0.59312 0.63302 0.84100 0.87183 0.96813 Alpha virt. eigenvalues -- 0.96902 0.98633 1.00483 1.01019 1.07033 Alpha virt. eigenvalues -- 1.08301 1.09467 1.12983 1.16179 1.18652 Alpha virt. eigenvalues -- 1.25686 1.25787 1.31736 1.32585 1.32649 Alpha virt. eigenvalues -- 1.36837 1.37298 1.37360 1.40831 1.41333 Alpha virt. eigenvalues -- 1.43863 1.46684 1.47395 1.61231 1.78570 Alpha virt. eigenvalues -- 1.84859 1.86646 1.97385 2.11060 2.63462 Alpha virt. eigenvalues -- 2.69549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342004 0.439189 -0.105748 -0.019997 -0.032981 0.081250 2 C 0.439189 5.281868 0.439304 -0.032977 -0.086004 -0.032989 3 C -0.105748 0.439304 5.342092 0.081087 -0.032986 -0.020005 4 C -0.019997 -0.032977 0.081087 5.342075 0.439288 -0.105750 5 C -0.032981 -0.086004 -0.032986 0.439288 5.281867 0.439204 6 C 0.081250 -0.032989 -0.020005 -0.105750 0.439204 5.342028 7 H 0.392445 -0.044203 0.003243 0.000120 0.000417 -0.009488 8 H -0.043461 0.407748 -0.043465 0.000475 -0.000293 0.000472 9 H 0.000474 -0.000293 0.000473 -0.043470 0.407746 -0.043452 10 H -0.016287 -0.000075 0.000332 0.000910 -0.054293 0.395176 11 H -0.009488 0.000417 0.000120 0.003244 -0.044210 0.392444 12 H 0.395174 -0.054303 0.000913 0.000333 -0.000075 -0.016295 13 H 0.000910 -0.054267 0.395183 -0.016280 -0.000076 0.000331 14 H 0.003245 -0.044229 0.392449 -0.009489 0.000418 0.000120 15 H 0.000332 -0.000076 -0.016287 0.395183 -0.054284 0.000913 16 H 0.000120 0.000417 -0.009489 0.392450 -0.044218 0.003244 7 8 9 10 11 12 1 C 0.392445 -0.043461 0.000474 -0.016287 -0.009488 0.395174 2 C -0.044203 0.407748 -0.000293 -0.000075 0.000417 -0.054303 3 C 0.003243 -0.043465 0.000473 0.000332 0.000120 0.000913 4 C 0.000120 0.000475 -0.043470 0.000910 0.003244 0.000333 5 C 0.000417 -0.000293 0.407746 -0.054293 -0.044210 -0.000075 6 C -0.009488 0.000472 -0.043452 0.395176 0.392444 -0.016295 7 H 0.468333 -0.002367 -0.000007 0.000226 -0.000081 -0.023491 8 H -0.002367 0.469736 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469732 0.002373 -0.002368 -0.000006 10 H 0.000226 -0.000006 0.002373 0.477446 -0.023492 -0.001576 11 H -0.000081 -0.000007 -0.002368 -0.023492 0.468340 0.000227 12 H -0.023491 0.002373 -0.000006 -0.001576 0.000227 0.477472 13 H -0.000029 0.002372 -0.000006 -0.000069 -0.000004 0.001743 14 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 15 H -0.000004 -0.000006 0.002373 0.001743 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002367 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.000910 0.003245 0.000332 0.000120 2 C -0.054267 -0.044229 -0.000076 0.000417 3 C 0.395183 0.392449 -0.016287 -0.009489 4 C -0.016280 -0.009489 0.395183 0.392450 5 C -0.000076 0.000418 -0.054284 -0.044218 6 C 0.000331 0.000120 0.000913 0.003244 7 H -0.000029 -0.000059 -0.000004 -0.000001 8 H 0.002372 -0.002369 -0.000006 -0.000007 9 H -0.000006 -0.000007 0.002373 -0.002367 10 H -0.000069 -0.000004 0.001743 -0.000029 11 H -0.000004 -0.000001 -0.000029 -0.000059 12 H 0.001743 -0.000029 -0.000069 -0.000004 13 H 0.477384 -0.023486 -0.001576 0.000226 14 H -0.023486 0.468338 0.000227 -0.000081 15 H -0.001576 0.000227 0.477416 -0.023484 16 H 0.000226 -0.000081 -0.023484 0.468323 Mulliken charges: 1 1 C -0.427182 2 C -0.219526 3 C -0.427216 4 C -0.427202 5 C -0.219520 6 C -0.427202 7 H 0.214945 8 H 0.208762 9 H 0.208764 10 H 0.217626 11 H 0.214945 12 H 0.217613 13 H 0.217645 14 H 0.214957 15 H 0.217630 16 H 0.214960 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005376 2 C -0.010764 3 C 0.005386 4 C 0.005388 5 C -0.010756 6 C 0.005369 Electronic spatial extent (au): = 587.8485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0003 Z= -0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8242 YY= -35.7134 ZZ= -36.1436 XY= -0.0020 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9305 YY= 3.1804 ZZ= 2.7501 XY= -0.0020 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.0009 ZZZ= -1.4136 XYY= 0.0002 XXY= 0.0045 XXZ= 2.2525 XZZ= 0.0000 YZZ= -0.0023 YYZ= 1.4197 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2168 YYYY= -307.8116 ZZZZ= -89.1385 XXXY= -0.0144 XXXZ= -0.0006 YYYX= -0.0136 YYYZ= -0.0013 ZZZX= -0.0001 ZZZY= 0.0008 XXYY= -116.4871 XXZZ= -76.0014 YYZZ= -68.2374 XXYZ= 0.0010 YYXZ= 0.0000 ZZXY= 0.0039 N-N= 2.288209532922D+02 E-N=-9.959864633414D+02 KE= 2.312123141316D+02 1|1| IMPERIAL COLLEGE-CHWS-287|FTS|RHF|3-21G|C6H10|CAH12|13-Nov-2015|0 ||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine|| Title Card Required||0,1|C,-1.0387298004,-1.5945208739,-1.864141776|C, 0.0042926849,-0.9703334948,-2.5208014913|C,0.1430118051,0.4042022647,- 2.5207236708|C,0.5060184658,0.8654971801,-0.4627042764|C,0.4763642293, -0.3712568248,0.1522227795|C,-0.6750552776,-1.1336425779,0.1937767086| H,-1.0798519551,-2.6671770294,-1.8314150414|H,0.8820402638,-1.55759214 97,-2.7287880535|H,1.4145827188,-0.8817014037,0.2855058144|H,-1.623504 1054,-0.6360990006,0.2770296504|H,-0.6454915733,-2.1174440462,0.623434 1851|H,-1.9957867148,-1.1077022414,-1.8310231182|H,-0.7408903911,1.014 6559689,-2.5286433584|H,1.0011944257,0.8513899809,-2.9864398524|H,-0.3 694350345,1.4866378336,-0.4205651431|H,1.4337470189,1.4019977541,-0.53 22772266||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6028024|RMSD=2.43 3e-009|RMSF=3.309e-005|Dipole=-0.0532226,0.0323297,0.0021785|Quadrupol e=1.9354826,1.9647794,-3.900262,-0.106127,-1.0960661,-1.4086681|PG=C01 [X(C6H10)]||@ THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 13 14:38:54 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\new_boatTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0387298004,-1.5945208739,-1.864141776 C,0,0.0042926849,-0.9703334948,-2.5208014913 C,0,0.1430118051,0.4042022647,-2.5207236708 C,0,0.5060184658,0.8654971801,-0.4627042764 C,0,0.4763642293,-0.3712568248,0.1522227795 C,0,-0.6750552776,-1.1336425779,0.1937767086 H,0,-1.0798519551,-2.6671770294,-1.8314150414 H,0,0.8820402638,-1.5575921497,-2.7287880535 H,0,1.4145827188,-0.8817014037,0.2855058144 H,0,-1.6235041054,-0.6360990006,0.2770296504 H,0,-0.6454915733,-2.1174440462,0.6234341851 H,0,-1.9957867148,-1.1077022414,-1.8310231182 H,0,-0.7408903911,1.0146559689,-2.5286433584 H,0,1.0011944257,0.8513899809,-2.9864398524 H,0,-0.3694350345,1.4866378336,-0.4205651431 H,0,1.4337470189,1.4019977541,-0.5322772266 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1401 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3816 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3836 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6467 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.849 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0874 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3843 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6812 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6881 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4512 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4493 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3881 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 118.8666 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 119.6373 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 91.3849 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 101.0533 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6886 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3817 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3822 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0643 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8599 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.643 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6884 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6873 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.448 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4537 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3883 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3885 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0765 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8529 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6435 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6817 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.7605 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 93.8542 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -176.0371 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -17.4224 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 34.4127 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) -166.9726 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0228 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 120.1525 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -124.3563 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 124.4081 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -115.4622 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.029 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -120.1008 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0289 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 115.5201 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 64.7385 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -34.4439 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 175.9713 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -93.8765 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) 166.9411 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) 17.3562 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0249 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -120.1092 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 124.3956 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 120.1677 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 0.0336 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -115.4616 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -124.3375 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 115.5284 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 0.0332 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -64.7628 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) 93.8541 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) 34.4104 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) -166.9727 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) -176.0074 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) -17.3905 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 64.7419 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) -34.4404 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) 176.0067 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) -93.8738 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) 166.9438 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) 17.3909 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038730 -1.594521 -1.864142 2 6 0 0.004293 -0.970333 -2.520801 3 6 0 0.143012 0.404202 -2.520724 4 6 0 0.506018 0.865497 -0.462704 5 6 0 0.476364 -0.371257 0.152223 6 6 0 -0.675055 -1.133643 0.193777 7 1 0 -1.079852 -2.667177 -1.831415 8 1 0 0.882040 -1.557592 -2.728788 9 1 0 1.414583 -0.881701 0.285506 10 1 0 -1.623504 -0.636099 0.277030 11 1 0 -0.645492 -2.117444 0.623434 12 1 0 -1.995787 -1.107702 -1.831023 13 1 0 -0.740890 1.014656 -2.528643 14 1 0 1.001194 0.851390 -2.986440 15 1 0 -0.369435 1.486638 -0.420565 16 1 0 1.433747 1.401998 -0.532277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381560 0.000000 3 C 2.412987 1.381518 0.000000 4 C 3.225207 2.803171 2.140096 0.000000 5 C 2.803143 2.779713 2.803053 1.381512 0.000000 6 C 2.140023 2.803055 3.225324 2.412978 1.381566 7 H 1.073943 2.128356 3.376968 4.107084 3.409967 8 H 2.106736 1.076370 2.106678 3.338846 3.142004 9 H 3.338838 3.141995 3.338467 2.106659 1.076370 10 H 2.417674 3.254120 3.468462 2.708665 2.120180 11 H 2.572182 3.409443 4.106844 3.376923 2.128326 12 H 1.074266 2.120137 2.708505 3.467685 3.253790 13 H 2.708888 2.120269 1.074244 2.417671 3.254152 14 H 3.376881 2.128217 1.073939 2.571894 3.409034 15 H 3.467767 3.253824 2.417630 1.074249 2.120197 16 H 4.106839 3.409622 2.572064 1.073943 2.128275 6 7 8 9 10 6 C 0.000000 7 H 2.572351 0.000000 8 H 3.338512 2.426000 0.000000 9 H 2.106769 3.727128 3.134708 0.000000 10 H 1.074261 2.977646 4.020179 3.048010 0.000000 11 H 1.073939 2.552873 3.726148 2.425935 1.808560 12 H 2.417606 1.808562 3.047995 4.020123 2.192006 13 H 3.468586 3.762568 3.048019 4.020158 3.372803 14 H 4.106573 4.247958 2.425650 3.725604 4.444311 15 H 2.708632 4.444026 4.020127 3.047997 2.562292 16 H 3.376933 4.956221 3.726689 2.425782 3.762393 11 12 13 14 15 11 H 0.000000 12 H 2.977790 0.000000 13 H 4.444631 2.562390 0.000000 14 H 4.955476 3.762303 1.808616 0.000000 15 H 3.762386 3.371203 2.191972 2.977562 0.000000 16 H 4.247985 4.443764 2.977341 2.552094 1.808621 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070101 1.206391 -0.178517 2 6 0 -1.389866 -0.000063 0.413875 3 6 0 -1.069951 -1.206596 -0.178175 4 6 0 1.070145 -1.206348 -0.178569 5 6 0 1.389847 0.000029 0.413900 6 6 0 1.069922 1.206629 -0.178121 7 1 0 -1.276825 2.123997 0.339766 8 1 0 -1.567378 0.000050 1.475506 9 1 0 1.567331 -0.000217 1.475536 10 1 0 1.096143 1.281503 -1.249448 11 1 0 1.276048 2.124050 0.340721 12 1 0 -1.095863 1.280719 -1.249898 13 1 0 -1.096102 -1.281671 -1.249473 14 1 0 -1.275647 -2.123961 0.340937 15 1 0 1.095869 -1.280788 -1.249927 16 1 0 1.276447 -2.123935 0.339918 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343083 3.7585067 2.3799059 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8209532922 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\new_boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802402 A.U. after 1 cycles NFock= 1 Conv=0.28D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.24D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.56D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.95D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.59D-13 3.12D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.47D-14 4.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.62D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 298 with 51 vectors. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16955 -11.16899 -11.16865 -11.16837 -11.15182 Alpha occ. eigenvalues -- -11.15091 -1.09233 -1.03905 -0.94467 -0.87852 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66470 -0.62738 -0.61203 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52287 -0.50445 -0.48517 Alpha occ. eigenvalues -- -0.47662 -0.31346 -0.29212 Alpha virt. eigenvalues -- 0.14563 0.17064 0.26438 0.28742 0.30574 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35698 0.37639 0.38687 Alpha virt. eigenvalues -- 0.38923 0.42534 0.43027 0.48105 0.53550 Alpha virt. eigenvalues -- 0.59312 0.63302 0.84100 0.87183 0.96813 Alpha virt. eigenvalues -- 0.96902 0.98633 1.00483 1.01019 1.07033 Alpha virt. eigenvalues -- 1.08301 1.09467 1.12983 1.16179 1.18652 Alpha virt. eigenvalues -- 1.25686 1.25787 1.31736 1.32585 1.32649 Alpha virt. eigenvalues -- 1.36837 1.37298 1.37360 1.40831 1.41333 Alpha virt. eigenvalues -- 1.43863 1.46684 1.47395 1.61231 1.78570 Alpha virt. eigenvalues -- 1.84859 1.86646 1.97385 2.11060 2.63462 Alpha virt. eigenvalues -- 2.69549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342004 0.439189 -0.105748 -0.019997 -0.032981 0.081250 2 C 0.439189 5.281868 0.439304 -0.032977 -0.086004 -0.032989 3 C -0.105748 0.439304 5.342092 0.081087 -0.032986 -0.020005 4 C -0.019997 -0.032977 0.081087 5.342075 0.439288 -0.105750 5 C -0.032981 -0.086004 -0.032986 0.439288 5.281867 0.439204 6 C 0.081250 -0.032989 -0.020005 -0.105750 0.439204 5.342028 7 H 0.392445 -0.044203 0.003243 0.000120 0.000417 -0.009488 8 H -0.043461 0.407748 -0.043465 0.000475 -0.000293 0.000472 9 H 0.000474 -0.000293 0.000473 -0.043470 0.407746 -0.043452 10 H -0.016287 -0.000075 0.000332 0.000910 -0.054293 0.395176 11 H -0.009488 0.000417 0.000120 0.003244 -0.044210 0.392444 12 H 0.395174 -0.054303 0.000913 0.000333 -0.000075 -0.016295 13 H 0.000910 -0.054267 0.395183 -0.016280 -0.000076 0.000331 14 H 0.003245 -0.044229 0.392449 -0.009489 0.000418 0.000120 15 H 0.000332 -0.000076 -0.016287 0.395183 -0.054284 0.000913 16 H 0.000120 0.000417 -0.009489 0.392450 -0.044218 0.003244 7 8 9 10 11 12 1 C 0.392445 -0.043461 0.000474 -0.016287 -0.009488 0.395174 2 C -0.044203 0.407748 -0.000293 -0.000075 0.000417 -0.054303 3 C 0.003243 -0.043465 0.000473 0.000332 0.000120 0.000913 4 C 0.000120 0.000475 -0.043470 0.000910 0.003244 0.000333 5 C 0.000417 -0.000293 0.407746 -0.054293 -0.044210 -0.000075 6 C -0.009488 0.000472 -0.043452 0.395176 0.392444 -0.016295 7 H 0.468333 -0.002367 -0.000007 0.000226 -0.000081 -0.023491 8 H -0.002367 0.469736 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469732 0.002373 -0.002368 -0.000006 10 H 0.000226 -0.000006 0.002373 0.477446 -0.023492 -0.001576 11 H -0.000081 -0.000007 -0.002368 -0.023492 0.468340 0.000227 12 H -0.023491 0.002373 -0.000006 -0.001576 0.000227 0.477472 13 H -0.000029 0.002372 -0.000006 -0.000069 -0.000004 0.001743 14 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 15 H -0.000004 -0.000006 0.002373 0.001743 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002367 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.000910 0.003245 0.000332 0.000120 2 C -0.054267 -0.044229 -0.000076 0.000417 3 C 0.395183 0.392449 -0.016287 -0.009489 4 C -0.016280 -0.009489 0.395183 0.392450 5 C -0.000076 0.000418 -0.054284 -0.044218 6 C 0.000331 0.000120 0.000913 0.003244 7 H -0.000029 -0.000059 -0.000004 -0.000001 8 H 0.002372 -0.002369 -0.000006 -0.000007 9 H -0.000006 -0.000007 0.002373 -0.002367 10 H -0.000069 -0.000004 0.001743 -0.000029 11 H -0.000004 -0.000001 -0.000029 -0.000059 12 H 0.001743 -0.000029 -0.000069 -0.000004 13 H 0.477384 -0.023486 -0.001576 0.000226 14 H -0.023486 0.468338 0.000227 -0.000081 15 H -0.001576 0.000227 0.477416 -0.023484 16 H 0.000226 -0.000081 -0.023484 0.468323 Mulliken charges: 1 1 C -0.427182 2 C -0.219526 3 C -0.427216 4 C -0.427202 5 C -0.219520 6 C -0.427202 7 H 0.214945 8 H 0.208762 9 H 0.208764 10 H 0.217626 11 H 0.214945 12 H 0.217613 13 H 0.217645 14 H 0.214957 15 H 0.217630 16 H 0.214960 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005376 2 C -0.010763 3 C 0.005386 4 C 0.005388 5 C -0.010756 6 C 0.005369 APT charges: 1 1 C 0.064504 2 C -0.168875 3 C 0.064240 4 C 0.064376 5 C -0.168865 6 C 0.064343 7 H 0.004909 8 H 0.022894 9 H 0.022896 10 H 0.003669 11 H 0.004912 12 H 0.003648 13 H 0.003726 14 H 0.004955 15 H 0.003702 16 H 0.004963 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073062 2 C -0.145981 3 C 0.072922 4 C 0.073041 5 C -0.145969 6 C 0.072925 Electronic spatial extent (au): = 587.8485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0003 Z= -0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8242 YY= -35.7134 ZZ= -36.1436 XY= -0.0020 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9305 YY= 3.1804 ZZ= 2.7501 XY= -0.0020 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.0009 ZZZ= -1.4136 XYY= 0.0002 XXY= 0.0045 XXZ= 2.2525 XZZ= 0.0000 YZZ= -0.0023 YYZ= 1.4197 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2168 YYYY= -307.8116 ZZZZ= -89.1385 XXXY= -0.0144 XXXZ= -0.0006 YYYX= -0.0136 YYYZ= -0.0013 ZZZX= -0.0001 ZZZY= 0.0008 XXYY= -116.4871 XXZZ= -76.0014 YYZZ= -68.2374 XXYZ= 0.0010 YYXZ= 0.0000 ZZXY= 0.0039 N-N= 2.288209532922D+02 E-N=-9.959864633374D+02 KE= 2.312123141336D+02 Exact polarizability: 63.755 -0.002 74.247 0.000 0.002 50.334 Approx polarizability: 59.564 -0.002 74.170 0.000 0.004 47.594 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.0719 -0.0004 0.0005 0.0007 3.5941 6.0512 Low frequencies --- 9.2754 155.4948 381.9475 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2438359 1.1559658 0.3270193 Diagonal vibrational hyperpolarizability: -0.0025158 0.0163586 0.5268186 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -840.0719 155.4947 381.9475 Red. masses -- 8.4514 2.2250 5.3894 Frc consts -- 3.5141 0.0317 0.4632 IR Inten -- 1.6136 0.0000 0.0606 Raman Activ -- 27.0186 0.1945 42.1186 Depolar (P) -- 0.7500 0.7500 0.1870 Depolar (U) -- 0.8571 0.8571 0.3150 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 -0.03 -0.01 0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 0.03 0.01 0.04 -0.16 0.28 0.01 0.00 4 6 0.40 0.06 0.03 0.01 -0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 -0.28 -0.01 0.00 7 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.05 0.00 0.00 -0.19 0.00 0.36 0.00 0.03 9 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.36 0.00 0.03 10 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 0.08 0.00 0.00 13 1 0.27 0.06 0.03 0.12 0.22 -0.17 0.08 0.00 0.00 14 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 0.28 0.02 0.01 15 1 -0.27 0.06 0.03 0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 0.03 -0.05 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 395.2208 441.9565 459.3601 Red. masses -- 4.5464 2.1408 2.1542 Frc consts -- 0.4184 0.2464 0.2678 IR Inten -- 0.0000 12.2053 0.0042 Raman Activ -- 21.0884 18.1814 1.7839 Depolar (P) -- 0.7500 0.7500 0.1169 Depolar (U) -- 0.8571 0.8571 0.2094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.04 -0.08 0.00 -0.09 -0.07 -0.05 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 0.01 0.14 0.00 0.12 3 6 0.21 0.16 0.04 -0.08 0.00 -0.09 -0.07 0.05 -0.05 4 6 0.21 -0.16 -0.04 -0.08 0.00 0.09 0.07 0.04 -0.05 5 6 0.00 -0.14 0.00 0.15 0.00 -0.01 -0.14 0.00 0.12 6 6 -0.21 -0.16 0.04 -0.08 0.00 0.09 0.07 -0.04 -0.05 7 1 -0.23 0.16 -0.04 -0.04 0.00 -0.09 0.03 0.02 -0.14 8 1 0.00 0.17 0.00 0.54 0.00 0.07 0.47 0.00 0.17 9 1 0.00 -0.17 0.00 0.54 0.00 -0.07 -0.47 0.00 0.17 10 1 -0.22 -0.17 0.04 -0.24 0.06 0.09 0.18 -0.20 -0.06 11 1 -0.23 -0.16 0.04 -0.04 0.00 0.09 -0.03 0.02 -0.13 12 1 -0.22 0.17 -0.04 -0.24 -0.06 -0.09 -0.18 -0.21 -0.06 13 1 0.22 0.16 0.04 -0.24 0.06 -0.09 -0.18 0.21 -0.06 14 1 0.23 0.16 0.04 -0.04 0.00 -0.09 0.03 -0.02 -0.14 15 1 0.22 -0.17 -0.04 -0.24 -0.06 0.09 0.18 0.20 -0.06 16 1 0.23 -0.16 -0.04 -0.04 0.00 0.09 -0.03 -0.02 -0.13 7 8 9 A A A Frequencies -- 459.7829 494.2598 858.4637 Red. masses -- 1.7180 1.8146 1.4369 Frc consts -- 0.2140 0.2612 0.6239 IR Inten -- 2.7656 0.0418 0.1281 Raman Activ -- 0.6460 8.2212 5.1451 Depolar (P) -- 0.7491 0.1985 0.7302 Depolar (U) -- 0.8565 0.3312 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 0.03 -0.05 0.08 0.02 0.00 0.04 0.01 2 6 0.03 0.00 -0.12 0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.02 -0.09 0.03 -0.05 -0.09 0.02 0.00 -0.03 0.01 4 6 -0.01 0.09 -0.03 0.05 -0.08 0.02 0.00 -0.03 0.01 5 6 0.03 0.00 0.12 -0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.01 -0.09 -0.03 0.05 0.09 0.02 0.00 0.04 0.01 7 1 0.03 -0.04 0.27 0.01 -0.03 0.25 -0.38 0.03 -0.13 8 1 0.14 0.00 -0.10 0.32 0.00 -0.04 -0.23 0.00 -0.07 9 1 0.12 0.00 0.10 -0.32 0.00 -0.04 0.23 0.00 -0.07 10 1 -0.09 -0.37 -0.05 0.12 0.32 0.04 -0.21 -0.08 0.00 11 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 0.38 0.03 -0.13 12 1 -0.09 0.36 0.05 -0.12 0.32 0.04 0.21 -0.08 0.00 13 1 -0.09 -0.36 0.05 -0.12 -0.32 0.04 0.21 0.08 0.01 14 1 0.03 0.04 0.27 0.01 0.03 0.25 -0.38 -0.03 -0.13 15 1 -0.09 0.37 -0.05 0.12 -0.32 0.04 -0.21 0.08 0.01 16 1 0.03 -0.04 -0.28 -0.01 0.03 0.25 0.38 -0.03 -0.13 10 11 12 A A A Frequencies -- 865.4025 872.0463 886.0866 Red. masses -- 1.2605 1.4579 1.0882 Frc consts -- 0.5562 0.6532 0.5034 IR Inten -- 15.8984 71.8104 7.3704 Raman Activ -- 1.1348 6.2448 0.6240 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 0.04 0.03 0.03 -0.03 -0.03 0.02 0.01 -0.02 0.03 4 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 7 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 0.37 -0.07 0.20 8 1 0.00 -0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 9 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 10 1 0.37 0.12 -0.03 0.12 0.02 -0.02 0.18 0.18 -0.01 11 1 0.29 -0.06 0.04 -0.38 0.01 0.04 -0.37 -0.07 0.20 12 1 -0.37 0.12 -0.03 0.12 -0.02 0.02 -0.18 0.18 -0.02 13 1 0.37 0.12 0.03 0.12 0.02 0.02 0.18 0.18 0.01 14 1 0.29 -0.06 -0.04 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 15 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 -0.19 0.18 0.02 16 1 -0.29 -0.06 -0.04 -0.38 -0.01 0.04 0.37 -0.07 -0.20 13 14 15 A A A Frequencies -- 981.2434 1085.1836 1105.6776 Red. masses -- 1.2295 1.0423 1.8298 Frc consts -- 0.6975 0.7232 1.3180 IR Inten -- 0.0000 0.0000 2.6465 Raman Activ -- 0.7773 3.8317 7.1699 Depolar (P) -- 0.7500 0.7500 0.0482 Depolar (U) -- 0.8571 0.8571 0.0919 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.07 0.01 -0.01 -0.02 -0.04 -0.11 -0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 -0.02 3 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 -0.04 0.11 -0.01 4 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 0.04 0.11 -0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 -0.02 6 6 0.00 -0.03 -0.07 0.01 0.01 0.02 0.04 -0.11 -0.01 7 1 -0.27 0.11 -0.19 -0.25 -0.15 0.14 0.18 -0.20 0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 -0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 -0.11 10 1 0.27 0.20 -0.04 0.24 -0.26 0.01 -0.09 0.07 0.01 11 1 -0.27 -0.11 0.19 -0.25 0.15 -0.14 -0.18 -0.20 0.23 12 1 0.27 -0.20 0.04 0.24 0.26 -0.01 0.09 0.07 0.01 13 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 0.09 -0.07 0.01 14 1 0.27 0.11 0.19 0.25 -0.15 -0.14 0.18 0.20 0.23 15 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 -0.09 -0.07 0.01 16 1 0.27 -0.11 -0.19 0.25 0.15 0.14 -0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.2722 1130.9682 1160.6412 Red. masses -- 1.0766 1.9148 1.2600 Frc consts -- 0.7947 1.4430 1.0001 IR Inten -- 0.2042 26.3572 0.1555 Raman Activ -- 0.0001 0.1118 19.3448 Depolar (P) -- 0.7271 0.7500 0.3196 Depolar (U) -- 0.8420 0.8571 0.4844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 -0.01 0.14 0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.03 0.00 0.02 3 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.03 0.00 0.02 6 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 0.03 0.06 0.00 7 1 0.19 0.17 -0.15 0.05 0.32 -0.27 0.36 0.20 -0.10 8 1 0.00 -0.26 0.00 0.18 0.00 0.07 -0.13 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 -0.07 0.13 0.00 0.00 10 1 0.25 -0.25 0.01 0.17 0.08 0.01 -0.24 -0.03 -0.01 11 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 -0.36 0.20 -0.10 12 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 0.24 -0.03 -0.01 13 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 0.24 0.03 -0.01 14 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 0.36 -0.20 -0.10 15 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 -0.24 0.03 -0.01 16 1 0.19 0.17 0.15 0.05 0.32 0.27 -0.36 -0.20 -0.10 19 20 21 A A A Frequencies -- 1162.5225 1188.1770 1198.1581 Red. masses -- 1.2210 1.2179 1.2364 Frc consts -- 0.9722 1.0130 1.0458 IR Inten -- 31.5687 0.0000 0.0002 Raman Activ -- 2.9802 5.3728 6.9342 Depolar (P) -- 0.7500 0.1500 0.7500 Depolar (U) -- 0.8571 0.2609 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.02 -0.04 0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 -0.04 -0.03 0.00 -0.05 0.00 -0.01 0.00 3 6 0.03 0.02 0.03 -0.02 0.04 0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 -0.03 0.02 0.04 0.02 0.07 0.01 0.00 5 6 -0.06 0.00 0.04 0.03 0.00 -0.05 0.00 0.01 0.00 6 6 0.03 0.02 -0.03 0.02 -0.04 0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 -0.02 -0.03 -0.05 0.02 0.33 0.05 0.04 8 1 0.46 0.00 0.05 0.44 0.00 0.03 0.00 -0.02 0.00 9 1 0.46 0.00 -0.05 -0.44 0.00 0.03 0.00 0.02 0.00 10 1 0.09 0.02 -0.03 -0.38 -0.02 0.03 0.36 -0.02 0.00 11 1 -0.35 0.07 0.02 0.03 -0.05 0.02 0.33 -0.05 -0.04 12 1 0.09 -0.02 0.03 0.38 -0.02 0.03 0.36 0.02 0.00 13 1 0.09 0.02 0.03 0.38 0.02 0.03 -0.36 0.02 0.00 14 1 -0.35 0.07 -0.02 -0.03 0.05 0.02 -0.33 0.05 -0.04 15 1 0.09 -0.02 -0.03 -0.38 0.02 0.03 -0.36 -0.02 0.00 16 1 -0.35 -0.07 0.02 0.03 0.05 0.02 -0.33 -0.05 0.04 22 23 24 A A A Frequencies -- 1218.4646 1396.3801 1402.9644 Red. masses -- 1.2704 1.4493 2.0928 Frc consts -- 1.1112 1.6650 2.4270 IR Inten -- 20.4207 3.5452 2.1091 Raman Activ -- 3.2406 7.0336 2.6162 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 4 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 7 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 8 1 -0.15 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 9 1 -0.15 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 10 1 -0.45 0.06 0.01 0.23 -0.20 0.05 -0.06 0.41 -0.07 11 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 12 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 -0.06 -0.41 0.07 13 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 -0.06 0.41 0.07 14 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 15 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 -0.06 -0.41 -0.07 16 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.5542 1423.4434 1582.9292 Red. masses -- 1.8754 1.3475 1.3355 Frc consts -- 2.2203 1.6086 1.9716 IR Inten -- 0.1044 0.0000 10.4092 Raman Activ -- 9.9236 8.8869 0.0160 Depolar (P) -- 0.0500 0.7500 0.7498 Depolar (U) -- 0.0952 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.08 -0.02 -0.04 0.06 0.02 -0.01 -0.03 2 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.01 -0.01 -0.08 0.02 -0.04 -0.06 -0.02 -0.01 0.03 4 6 -0.01 -0.01 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 5 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 -0.01 0.01 -0.08 -0.02 0.04 -0.05 -0.02 -0.01 -0.03 7 1 -0.10 -0.08 0.06 0.01 -0.05 0.06 -0.08 -0.19 0.24 8 1 -0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 -0.20 0.39 -0.06 -0.02 0.19 -0.05 -0.01 -0.15 -0.03 11 1 0.10 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 12 1 0.20 0.39 -0.06 -0.03 -0.19 0.05 0.01 -0.15 -0.03 13 1 0.20 -0.39 -0.06 0.02 -0.19 -0.05 -0.01 -0.15 0.03 14 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 15 1 -0.20 -0.39 -0.06 0.03 0.20 0.05 0.01 -0.15 0.03 16 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7105 1671.3944 1686.9523 Red. masses -- 1.1986 1.2688 1.5052 Frc consts -- 1.8072 2.0883 2.5238 IR Inten -- 0.0000 0.5777 0.0557 Raman Activ -- 9.3529 3.5387 23.4372 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 -0.01 -0.06 0.04 -0.02 0.07 -0.02 2 6 0.00 0.08 0.00 0.02 0.00 -0.03 0.00 -0.10 0.00 3 6 0.00 0.01 0.03 -0.01 0.06 0.04 0.02 0.08 0.02 4 6 0.00 -0.01 -0.03 -0.01 -0.06 -0.04 -0.02 0.08 0.02 5 6 0.00 -0.08 0.00 0.02 0.00 0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 0.02 0.07 -0.02 7 1 -0.03 -0.19 0.30 0.03 0.16 -0.33 0.06 -0.07 0.27 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 10 1 0.05 0.26 0.04 -0.04 -0.32 -0.06 -0.09 -0.33 -0.05 11 1 -0.03 0.19 -0.30 0.03 -0.16 0.33 -0.06 -0.07 0.27 12 1 0.05 -0.26 -0.04 -0.04 0.32 0.06 0.09 -0.33 -0.05 13 1 -0.05 -0.26 0.04 -0.04 -0.32 0.06 -0.09 -0.34 0.05 14 1 0.03 -0.19 -0.30 0.03 -0.16 -0.33 -0.06 -0.08 -0.28 15 1 -0.05 0.26 -0.04 -0.04 0.32 -0.06 0.09 -0.34 0.05 16 1 0.03 0.19 0.30 0.03 0.16 0.33 0.06 -0.08 -0.28 31 32 33 A A A Frequencies -- 1687.1214 1747.2841 3302.0031 Red. masses -- 1.2399 2.8497 1.0707 Frc consts -- 2.0793 5.1259 6.8781 IR Inten -- 8.4653 0.0000 0.3383 Raman Activ -- 10.5394 22.2191 20.5343 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.04 0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 0.02 0.00 -0.03 0.00 -0.22 0.00 -0.01 0.00 0.04 3 6 -0.01 0.06 0.04 -0.02 0.12 0.03 0.00 0.02 0.01 4 6 0.01 0.06 0.04 -0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 -0.02 0.00 -0.03 0.00 0.22 0.00 -0.01 0.00 -0.04 6 6 0.01 -0.06 0.04 0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 0.01 0.16 -0.33 0.01 0.00 0.20 -0.05 0.22 0.13 8 1 0.00 0.00 -0.04 0.00 0.38 0.00 0.09 0.00 -0.53 9 1 0.00 0.00 -0.04 0.00 -0.38 0.00 0.09 0.00 0.53 10 1 0.07 0.32 0.06 0.01 0.30 0.08 0.00 -0.01 0.20 11 1 -0.01 0.16 -0.33 0.01 0.00 -0.20 -0.05 -0.22 -0.13 12 1 -0.07 0.32 0.06 0.02 -0.30 -0.07 0.00 0.01 -0.20 13 1 -0.06 -0.32 0.06 -0.01 -0.30 0.08 0.00 -0.01 -0.18 14 1 0.01 -0.16 -0.33 -0.01 0.00 -0.20 -0.05 -0.21 0.13 15 1 0.06 -0.32 0.06 -0.01 0.30 -0.08 0.00 0.01 0.18 16 1 -0.01 -0.15 -0.33 -0.01 0.00 0.20 -0.05 0.21 -0.13 34 35 36 A A A Frequencies -- 3302.7751 3307.3228 3308.9154 Red. masses -- 1.0590 1.0815 1.0756 Frc consts -- 6.8060 6.9701 6.9388 IR Inten -- 0.0031 27.4464 31.1464 Raman Activ -- 26.9569 77.4760 2.2790 Depolar (P) -- 0.7500 0.7025 0.7500 Depolar (U) -- 0.8571 0.8253 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.04 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.04 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 -0.05 0.26 0.15 0.03 -0.15 -0.09 -0.03 0.16 0.10 8 1 0.00 0.00 0.01 -0.11 0.00 0.64 -0.07 0.00 0.41 9 1 0.00 0.00 -0.01 0.11 0.00 0.64 -0.07 0.00 -0.41 10 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 -0.02 0.34 11 1 -0.05 -0.26 -0.15 -0.03 -0.15 -0.09 -0.03 -0.16 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 0.02 -0.35 13 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 14 1 0.05 0.26 -0.16 0.03 0.15 -0.09 -0.03 -0.17 0.10 15 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 0.02 0.35 16 1 0.05 -0.26 0.16 -0.03 0.15 -0.09 -0.03 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4182 3324.5580 3379.7075 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8452 6.9317 7.5041 IR Inten -- 30.9194 1.0975 0.0003 Raman Activ -- 0.2815 362.0370 23.5171 Depolar (P) -- 0.7038 0.0786 0.7500 Depolar (U) -- 0.8262 0.1457 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 4 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 7 1 -0.06 0.29 0.17 0.05 -0.26 -0.15 0.07 -0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 10 1 0.00 0.02 -0.37 0.00 -0.02 0.36 0.00 -0.03 0.31 11 1 0.06 0.29 0.17 -0.05 -0.26 -0.15 0.07 0.34 0.19 12 1 0.00 0.02 -0.37 0.00 -0.02 0.36 0.00 0.03 -0.31 13 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 0.03 0.30 14 1 0.06 0.29 -0.17 0.05 0.26 -0.15 -0.07 -0.33 0.19 15 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 -0.03 -0.30 16 1 -0.06 0.29 -0.17 -0.05 0.26 -0.15 -0.07 0.33 -0.19 40 41 42 A A A Frequencies -- 3383.8086 3396.7517 3403.5756 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5207 7.5727 7.6026 IR Inten -- 1.5842 12.5536 40.1001 Raman Activ -- 36.0670 92.0946 97.7682 Depolar (P) -- 0.7500 0.7500 0.6032 Depolar (U) -- 0.8571 0.8571 0.7525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 8 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 9 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.32 0.18 0.07 0.32 0.17 -0.06 -0.30 -0.17 12 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 14 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 15 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 398.01907 480.17507 758.32461 X 1.00000 -0.00005 0.00000 Y 0.00005 1.00000 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21761 0.18038 0.11422 Rotational constants (GHZ): 4.53431 3.75851 2.37991 1 imaginary frequencies ignored. Zero-point vibrational energy 398732.7 (Joules/Mol) 95.29940 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.72 549.54 568.63 635.88 660.92 (Kelvin) 661.52 711.13 1235.14 1245.12 1254.68 1274.88 1411.79 1561.34 1590.82 1610.38 1627.21 1669.90 1672.61 1709.52 1723.88 1753.10 2009.08 2018.55 2039.54 2048.02 2277.48 2301.62 2404.76 2427.15 2427.39 2513.95 4750.84 4751.95 4758.49 4760.79 4773.02 4783.29 4862.64 4868.54 4887.16 4896.98 Zero-point correction= 0.151869 (Hartree/Particle) Thermal correction to Energy= 0.157498 Thermal correction to Enthalpy= 0.158442 Thermal correction to Gibbs Free Energy= 0.123025 Sum of electronic and zero-point Energies= -231.450933 Sum of electronic and thermal Energies= -231.445305 Sum of electronic and thermal Enthalpies= -231.444360 Sum of electronic and thermal Free Energies= -231.479778 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.831 21.561 74.542 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.054 15.599 8.938 Vibration 1 0.620 1.897 2.604 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.258637D-56 -56.587310 -130.297096 Total V=0 0.185162D+14 13.267551 30.549666 Vib (Bot) 0.649333D-69 -69.187533 -159.310182 Vib (Bot) 1 0.130192D+01 0.114585 0.263841 Vib (Bot) 2 0.472733D+00 -0.325384 -0.749225 Vib (Bot) 3 0.452551D+00 -0.344332 -0.792854 Vib (Bot) 4 0.390540D+00 -0.408335 -0.940225 Vib (Bot) 5 0.370468D+00 -0.431250 -0.992989 Vib (Bot) 6 0.369998D+00 -0.431801 -0.994259 Vib (Bot) 7 0.334214D+00 -0.475975 -1.095974 Vib (V=0) 0.464867D+01 0.667328 1.536580 Vib (V=0) 1 0.189463D+01 0.277525 0.639025 Vib (V=0) 2 0.118810D+01 0.074852 0.172352 Vib (V=0) 3 0.117439D+01 0.069813 0.160749 Vib (V=0) 4 0.113445D+01 0.054784 0.126144 Vib (V=0) 5 0.112229D+01 0.050106 0.115372 Vib (V=0) 6 0.112201D+01 0.049997 0.115123 Vib (V=0) 7 0.110141D+01 0.041951 0.096595 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136278D+06 5.134426 11.822452 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044326 0.000082326 -0.000014827 2 6 -0.000064420 0.000046672 0.000013633 3 6 0.000014916 -0.000093186 0.000016673 4 6 -0.000012803 -0.000095540 0.000034961 5 6 -0.000065974 0.000045437 -0.000007837 6 6 0.000051428 0.000050548 -0.000043727 7 1 0.000022863 0.000007545 0.000008033 8 1 -0.000000260 0.000000231 0.000011839 9 1 -0.000005989 -0.000007211 -0.000008838 10 1 0.000013627 0.000001923 0.000001481 11 1 0.000015376 0.000006755 0.000003503 12 1 0.000009235 -0.000007395 -0.000017116 13 1 -0.000004185 -0.000017112 -0.000001419 14 1 -0.000016844 -0.000007206 -0.000025895 15 1 0.000004572 -0.000006013 0.000018789 16 1 -0.000005867 -0.000007775 0.000010747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095540 RMS 0.000033095 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115988 RMS 0.000025613 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07805 0.00294 0.00917 0.01563 0.01653 Eigenvalues --- 0.01701 0.03078 0.03118 0.03761 0.03992 Eigenvalues --- 0.04922 0.04995 0.05485 0.05885 0.06442 Eigenvalues --- 0.06456 0.06621 0.06644 0.06913 0.07536 Eigenvalues --- 0.08517 0.08740 0.10154 0.13073 0.13196 Eigenvalues --- 0.14245 0.16300 0.22095 0.38539 0.38612 Eigenvalues --- 0.38964 0.39086 0.39272 0.39608 0.39766 Eigenvalues --- 0.39801 0.39880 0.40183 0.40261 0.47995 Eigenvalues --- 0.48478 0.57746 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 -0.55526 0.55508 0.15007 0.15006 -0.15003 R10 D20 D41 D34 D6 1 -0.15002 0.11754 -0.11749 -0.11744 0.11740 Angle between quadratic step and forces= 75.10 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034957 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61077 -0.00011 0.00000 -0.00022 -0.00022 2.61055 R2 4.04406 -0.00002 0.00000 -0.00007 -0.00007 4.04398 R3 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R4 2.03007 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R5 2.61069 -0.00012 0.00000 -0.00014 -0.00014 2.61055 R6 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R7 4.04420 0.00003 0.00000 -0.00021 -0.00021 4.04398 R8 2.03003 -0.00001 0.00000 0.00001 0.00001 2.03003 R9 2.02945 -0.00001 0.00000 -0.00001 -0.00001 2.02944 R10 2.61068 -0.00012 0.00000 -0.00013 -0.00013 2.61055 R11 2.03004 -0.00001 0.00000 0.00000 0.00000 2.03003 R12 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R13 2.61078 -0.00011 0.00000 -0.00023 -0.00023 2.61055 R14 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R15 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R16 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 A1 1.80438 0.00001 0.00000 0.00003 0.00003 1.80442 A2 2.08823 -0.00001 0.00000 -0.00013 -0.00013 2.08810 A3 2.07431 0.00000 0.00000 0.00008 0.00008 2.07439 A4 1.76431 -0.00002 0.00000 -0.00025 -0.00025 1.76406 A5 1.59496 0.00001 0.00000 0.00017 0.00017 1.59512 A6 2.00156 0.00001 0.00000 0.00009 0.00009 2.00165 A7 2.12386 -0.00002 0.00000 -0.00007 -0.00007 2.12379 A8 2.04991 0.00001 0.00000 -0.00002 -0.00002 2.04989 A9 2.04988 0.00001 0.00000 0.00002 0.00002 2.04989 A10 1.80446 -0.00001 0.00000 -0.00004 -0.00005 1.80442 A11 2.07461 -0.00001 0.00000 -0.00023 -0.00023 2.07439 A12 2.08807 0.00000 0.00000 0.00003 0.00003 2.08810 A13 1.59497 0.00001 0.00000 0.00016 0.00016 1.59512 A14 1.76371 0.00002 0.00000 0.00035 0.00035 1.76406 A15 2.00169 0.00000 0.00000 -0.00004 -0.00004 2.00165 A16 1.80435 0.00001 0.00000 0.00007 0.00007 1.80442 A17 1.59492 0.00001 0.00000 0.00020 0.00020 1.59512 A18 1.76390 0.00000 0.00000 0.00016 0.00016 1.76406 A19 2.07450 -0.00001 0.00000 -0.00011 -0.00011 2.07439 A20 2.08816 0.00000 0.00000 -0.00007 -0.00007 2.08810 A21 2.00169 0.00000 0.00000 -0.00004 -0.00004 2.00165 A22 2.12384 -0.00002 0.00000 -0.00005 -0.00005 2.12379 A23 2.04985 0.00002 0.00000 0.00004 0.00004 2.04989 A24 2.04995 0.00000 0.00000 -0.00006 -0.00006 2.04989 A25 1.80447 0.00000 0.00000 -0.00005 -0.00005 1.80442 A26 1.59503 0.00000 0.00000 0.00009 0.00009 1.59512 A27 1.76412 0.00000 0.00000 -0.00006 -0.00006 1.76406 A28 2.07437 0.00000 0.00000 0.00001 0.00001 2.07439 A29 2.08817 -0.00001 0.00000 -0.00007 -0.00007 2.08810 A30 2.00157 0.00001 0.00000 0.00008 0.00008 2.00165 D1 -1.13028 -0.00001 0.00000 0.00014 0.00014 -1.13015 D2 1.63806 -0.00001 0.00000 -0.00006 -0.00006 1.63801 D3 -3.07243 0.00001 0.00000 0.00048 0.00048 -3.07194 D4 -0.30408 0.00000 0.00000 0.00029 0.00029 -0.30379 D5 0.60062 0.00001 0.00000 0.00038 0.00038 0.60100 D6 -2.91422 0.00001 0.00000 0.00019 0.00019 -2.91403 D7 0.00040 0.00000 0.00000 -0.00040 -0.00040 0.00000 D8 2.09706 0.00000 0.00000 -0.00037 -0.00037 2.09669 D9 -2.17043 0.00001 0.00000 -0.00027 -0.00027 -2.17070 D10 2.17133 -0.00001 0.00000 -0.00063 -0.00063 2.17070 D11 -2.01520 -0.00001 0.00000 -0.00060 -0.00060 -2.01580 D12 0.00051 0.00000 0.00000 -0.00051 -0.00051 0.00000 D13 -2.09615 0.00000 0.00000 -0.00053 -0.00053 -2.09669 D14 0.00050 0.00000 0.00000 -0.00050 -0.00050 0.00000 D15 2.01621 0.00001 0.00000 -0.00041 -0.00041 2.01580 D16 1.12990 0.00000 0.00000 0.00025 0.00025 1.13015 D17 -0.60116 0.00000 0.00000 0.00016 0.00016 -0.60100 D18 3.07128 0.00002 0.00000 0.00066 0.00066 3.07194 D19 -1.63845 0.00000 0.00000 0.00045 0.00045 -1.63801 D20 2.91367 0.00000 0.00000 0.00036 0.00036 2.91404 D21 0.30292 0.00002 0.00000 0.00087 0.00087 0.30379 D22 0.00043 0.00000 0.00000 -0.00043 -0.00043 0.00000 D23 -2.09630 0.00001 0.00000 -0.00039 -0.00039 -2.09669 D24 2.17111 0.00000 0.00000 -0.00041 -0.00041 2.17070 D25 2.09732 -0.00001 0.00000 -0.00063 -0.00063 2.09669 D26 0.00059 0.00000 0.00000 -0.00059 -0.00059 0.00000 D27 -2.01518 -0.00001 0.00000 -0.00061 -0.00061 -2.01580 D28 -2.17010 0.00000 0.00000 -0.00060 -0.00060 -2.17070 D29 2.01635 0.00000 0.00000 -0.00055 -0.00055 2.01580 D30 0.00058 0.00000 0.00000 -0.00058 -0.00058 0.00000 D31 -1.13032 0.00000 0.00000 0.00018 0.00018 -1.13015 D32 1.63806 -0.00001 0.00000 -0.00006 -0.00006 1.63801 D33 0.60058 0.00001 0.00000 0.00042 0.00042 0.60100 D34 -2.91422 0.00001 0.00000 0.00019 0.00019 -2.91404 D35 -3.07191 -0.00001 0.00000 -0.00003 -0.00003 -3.07194 D36 -0.30352 -0.00001 0.00000 -0.00027 -0.00027 -0.30379 D37 1.12996 0.00000 0.00000 0.00019 0.00019 1.13015 D38 -0.60110 -0.00001 0.00000 0.00010 0.00010 -0.60100 D39 3.07190 0.00000 0.00000 0.00005 0.00005 3.07194 D40 -1.63841 0.00001 0.00000 0.00040 0.00040 -1.63801 D41 2.91372 0.00000 0.00000 0.00032 0.00032 2.91404 D42 0.30353 0.00001 0.00000 0.00026 0.00026 0.30379 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001212 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-8.846736D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.14 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1401 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0742 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0739 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3816 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3836 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6467 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.849 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0874 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3843 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6812 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6881 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4512 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4493 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3881 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.8666 -DE/DX = 0.0 ! ! A12 A(2,3,14) 119.6373 -DE/DX = 0.0 ! ! A13 A(4,3,13) 91.3849 -DE/DX = 0.0 ! ! A14 A(4,3,14) 101.0533 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6886 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3817 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3822 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0643 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8599 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.643 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6884 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6873 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.448 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4537 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3883 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3885 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0765 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8529 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6435 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6817 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.7605 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 93.8542 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -176.0371 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -17.4224 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 34.4127 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -166.9726 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0228 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 120.1525 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -124.3563 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 124.4081 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -115.4622 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.029 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -120.1008 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0289 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 115.5201 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.7385 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -34.4439 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 175.9713 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -93.8765 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) 166.9411 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 17.3562 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0249 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -120.1092 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 124.3956 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 120.1677 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 0.0336 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -115.4616 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -124.3375 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 115.5284 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 0.0332 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.7628 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) 93.8541 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 34.4104 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) -166.9727 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -176.0074 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) -17.3905 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.7419 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) -34.4404 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 176.0067 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -93.8738 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 166.9438 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) 17.3909 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RHF|3-21G|C6H10|CAH12|13-Nov-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-1.0387298004,-1.5945208739,-1.864141776|C,0.0 042926849,-0.9703334948,-2.5208014913|C,0.1430118051,0.4042022647,-2.5 207236708|C,0.5060184658,0.8654971801,-0.4627042764|C,0.4763642293,-0. 3712568248,0.1522227795|C,-0.6750552776,-1.1336425779,0.1937767086|H,- 1.0798519551,-2.6671770294,-1.8314150414|H,0.8820402638,-1.5575921497, -2.7287880535|H,1.4145827188,-0.8817014037,0.2855058144|H,-1.623504105 4,-0.6360990006,0.2770296504|H,-0.6454915733,-2.1174440462,0.623434185 1|H,-1.9957867148,-1.1077022414,-1.8310231182|H,-0.7408903911,1.014655 9689,-2.5286433584|H,1.0011944257,0.8513899809,-2.9864398524|H,-0.3694 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Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 13 14:39:04 2015.